5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(1-methylsulfonylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-cyclopentylmethanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-methylazetidin-3-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-piperidin-4-ylmethanone

C103H127Cl4F4N31O5S — CID 157165433

IUPAC5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(1-methylsulfonylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-cyclopentylmethanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-methylazetidin-3-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-piperidin-4-ylmethanone
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C5CCCC5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C5CCNCC5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C5CN(C)C5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C5CCN(S(C)(=O)=O)CC5)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C26H34ClFN8O2S.C26H32ClFN8O.C26H31ClFN7O.C25H30ClFN8O/c1-16-12-23(30-26-29-15-21(27)25(32-26)31-24-13-17(2)33-34-24)22(28)14-20(16)18-4-8-35(9-5-18)19-6-10-36(11-7-19)39(3,37)38;1-15-11-22(31-26-30-14-20(27)24(33-26)32-23-12-16(2)34-35-23)21(28)13-19(15)17-5-9-36(10-6-17)25(37)18-3-7-29-8-4-18;1-15-11-22(30-26-29-14-20(27)24(32-26)31-23-12-16(2)33-34-23)21(28)13-19(15)17-7-9-35(10-8-17)25(36)18-5-3-4-6-18;1-14-8-21(29-25-28-11-19(26)23(31-25)30-22-9-15(2)32-33-22)20(27)10-18(14)16-4-6-35(7-5-16)24(36)17-12-34(3)13-17/h12-15,18-19H,4-11H2,1-3H3,(H3,29,30,31,32,33,34);11-14,17-18,29H,3-10H2,1-2H3,(H3,30,31,32,33,34,35);11-14,17-18H,3-10H2,1-2H3,(H3,29,30,31,32,33,34);8-11,16-17H,4-7,12-13H2,1-3H3,(H3,28,29,30,31,32,33)
InChIKeyAMVWWLYFQZEXDQ-UHFFFAOYSA-N
MW2129.23 g/mol
LogP19.86
Rot. Bonds25

About 5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(1-methylsulfonylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-cyclopentylmethanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-methylazetidin-3-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-piperidin-4-ylmethanone

5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(1-methylsulfonylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-cyclopentylmethanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-methylazetidin-3-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-piperidin-4-ylmethanone (PubChem CID 157165433) has the molecular formula C103H127Cl4F4N31O5S and a molecular weight of 2129.23 g/mol. Its IUPAC name is 5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(1-methylsulfonylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-cyclopentylmethanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-methylazetidin-3-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-piperidin-4-ylmethanone.

Molecular Properties

Compound Name5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(1-methylsulfonylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-cyclopentylmethanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-methylazetidin-3-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-piperidin-4-ylmethanone
PubChem CID157165433
Molecular FormulaC103H127Cl4F4N31O5S
Molecular Weight2129.23 g/mol
Exact Mass2125.90
IUPAC Name5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(1-methylsulfonylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-cyclopentylmethanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-methylazetidin-3-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-piperidin-4-ylmethanone
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C5CCCC5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C5CCNCC5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C5CN(C)C5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C5CCN(S(C)(=O)=O)CC5)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C26H34ClFN8O2S.C26H32ClFN8O.C26H31ClFN7O.C25H30ClFN8O/c1-16-12-23(30-26-29-15-21(27)25(32-26)31-24-13-17(2)33-34-24)22(28)14-20(16)18-4-8-35(9-5-18)19-6-10-36(11-7-19)39(3,37)38;1-15-11-22(31-26-30-14-20(27)24(33-26)32-23-12-16(2)34-35-23)21(28)13-19(15)17-5-9-36(10-6-17)25(37)18-3-7-29-8-4-18;1-15-11-22(30-26-29-14-20(27)24(32-26)31-23-12-16(2)33-34-23)21(28)13-19(15)17-7-9-35(10-8-17)25(36)18-5-3-4-6-18;1-14-8-21(29-25-28-11-19(26)23(31-25)30-22-9-15(2)32-33-22)20(27)10-18(14)16-4-6-35(7-5-16)24(36)17-12-34(3)13-17/h12-15,18-19H,4-11H2,1-3H3,(H3,29,30,31,32,33,34);11-14,17-18,29H,3-10H2,1-2H3,(H3,30,31,32,33,34,35);11-14,17-18H,3-10H2,1-2H3,(H3,29,30,31,32,33,34);8-11,16-17H,4-7,12-13H2,1-3H3,(H3,28,29,30,31,32,33)
InChIKeyAMVWWLYFQZEXDQ-UHFFFAOYSA-N
XLogP19.86
TPSA430.90 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002129.23
LogP ≤ 519.86
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

Analyze 5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(1-methylsulfonylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-cyclopentylmethanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-methylazetidin-3-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-piperidin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(1-methylsulfonylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-cyclopentylmethanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-methylazetidin-3-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-piperidin-4-ylmethanone?
The IUPAC name of 5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(1-methylsulfonylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-cyclopentylmethanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-methylazetidin-3-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-piperidin-4-ylmethanone (CID 157165433) is 5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(1-methylsulfonylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-cyclopentylmethanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-methylazetidin-3-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-piperidin-4-ylmethanone.
What is the SMILES notation for 5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(1-methylsulfonylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-cyclopentylmethanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-methylazetidin-3-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-piperidin-4-ylmethanone?
The canonical SMILES for 5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(1-methylsulfonylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-cyclopentylmethanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-methylazetidin-3-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-piperidin-4-ylmethanone is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C5CCCC5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C5CCNCC5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)C5CN(C)C5)CC4)cc3F)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C5CCN(S(C)(=O)=O)CC5)CC4)cc3F)ncc2Cl)n[nH]1.
What is the InChIKey of 5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(1-methylsulfonylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-cyclopentylmethanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-methylazetidin-3-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-piperidin-4-ylmethanone?
The InChIKey is AMVWWLYFQZEXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClFN8O2S.C26H32ClFN8O.C26H31ClFN7O.C25H30ClFN8O/c1-16-12-23(30-26-29-15-21(27)25(32-26)31-24-13-17(2)33-34-24)22(28)14-20(16)18-4-8-35(9-5-18)19-6-10-36(11-7-19)39(3,37)38;1-15-11-22(31-26-30-14-20(27)24(33-26)32-23-12-16(2)34-35-23)21(28)13-19(15)17-5-9-36(10-6-17)25(37)18-3-7-29-8-4-18;1-15-11-22(30-26-29-14-20(27)24(32-26)31-23-12-16(2)33-34-23)21(28)13-19(15)17-7-9-35(10-8-17)25(36)18-5-3-4-6-18;1-14-8-21(29-25-28-11-19(26)23(31-25)30-22-9-15(2)32-33-22)20(27)10-18(14)16-4-6-35(7-5-16)24(36)17-12-34(3)13-17/h12-15,18-19H,4-11H2,1-3H3,(H3,29,30,31,32,33,34);11-14,17-18,29H,3-10H2,1-2H3,(H3,30,31,32,33,34,35);11-14,17-18H,3-10H2,1-2H3,(H3,29,30,31,32,33,34);8-11,16-17H,4-7,12-13H2,1-3H3,(H3,28,29,30,31,32,33).
What are the key properties of 5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(1-methylsulfonylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-cyclopentylmethanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-methylazetidin-3-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-piperidin-4-ylmethanone?
5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(1-methylsulfonylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-cyclopentylmethanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-methylazetidin-3-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-piperidin-4-ylmethanone has a molecular weight of 2129.23 g/mol, XLogP of 19.86, 25 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(1-methylsulfonylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-cyclopentylmethanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(1-methylazetidin-3-yl)methanone;[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-piperidin-4-ylmethanone is sourced from PubChem (CID 157165433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).