5-chloro-2-N-[2,5-dimethyl-4-[1-(3-morpholin-4-ylpropylsulfonyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one

C82H111Cl3N22O4S2 — CID 158390082

IUPAC5-chloro-2-N-[2,5-dimethyl-4-[1-(3-morpholin-4-ylpropylsulfonyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one
SMILESCCNC(C)(C)C(=O)N1CCC(c2cc(C)c(Cc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C5CCSCC5)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(S(=O)(=O)CCCN5CCOCC5)CC4)cc3C)ncc2Cl)n[nH]1
InChIInChI=1S/C28H39ClN8O3S.C28H38ClN7O.C26H34ClN7S/c1-19-16-25(31-28-30-18-24(29)27(33-28)32-26-17-21(3)34-35-26)20(2)15-23(19)22-5-8-37(9-6-22)41(38,39)14-4-7-36-10-12-40-13-11-36;1-7-31-28(5,6)27(37)36-10-8-20(9-11-36)22-13-17(2)21(12-18(22)3)15-24-30-16-23(29)26(32-24)33-25-14-19(4)34-35-25;1-16-13-23(29-26-28-15-22(27)25(31-26)30-24-14-18(3)32-33-24)17(2)12-21(16)19-4-8-34(9-5-19)20-6-10-35-11-7-20/h15-18,22H,4-14H2,1-3H3,(H3,30,31,32,33,34,35);12-14,16,20,31H,7-11,15H2,1-6H3,(H2,30,32,33,34,35);12-15,19-20H,4-11H2,1-3H3,(H3,28,29,30,31,32,33)
InChIKeyGWVSFCLXEMRFHV-UHFFFAOYSA-N
MW1639.43 g/mol
LogP16.04
Rot. Bonds24

About 5-chloro-2-N-[2,5-dimethyl-4-[1-(3-morpholin-4-ylpropylsulfonyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one

5-chloro-2-N-[2,5-dimethyl-4-[1-(3-morpholin-4-ylpropylsulfonyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one (PubChem CID 158390082) has the molecular formula C82H111Cl3N22O4S2 and a molecular weight of 1639.43 g/mol. Its IUPAC name is 5-chloro-2-N-[2,5-dimethyl-4-[1-(3-morpholin-4-ylpropylsulfonyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one.

Molecular Properties

Compound Name5-chloro-2-N-[2,5-dimethyl-4-[1-(3-morpholin-4-ylpropylsulfonyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one
PubChem CID158390082
Molecular FormulaC82H111Cl3N22O4S2
Molecular Weight1639.43 g/mol
Exact Mass1636.77
IUPAC Name5-chloro-2-N-[2,5-dimethyl-4-[1-(3-morpholin-4-ylpropylsulfonyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one
SMILESCCNC(C)(C)C(=O)N1CCC(c2cc(C)c(Cc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C5CCSCC5)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(S(=O)(=O)CCCN5CCOCC5)CC4)cc3C)ncc2Cl)n[nH]1
InChIInChI=1S/C28H39ClN8O3S.C28H38ClN7O.C26H34ClN7S/c1-19-16-25(31-28-30-18-24(29)27(33-28)32-26-17-21(3)34-35-26)20(2)15-23(19)22-5-8-37(9-6-22)41(38,39)14-4-7-36-10-12-40-13-11-36;1-7-31-28(5,6)27(37)36-10-8-20(9-11-36)22-13-17(2)21(12-18(22)3)15-24-30-16-23(29)26(32-24)33-25-14-19(4)34-35-25;1-16-13-23(29-26-28-15-22(27)25(31-26)30-24-14-18(3)32-33-24)17(2)12-21(16)19-4-8-34(9-5-19)20-6-10-35-11-7-20/h15-18,22H,4-14H2,1-3H3,(H3,30,31,32,33,34,35);12-14,16,20,31H,7-11,15H2,1-6H3,(H2,30,32,33,34,35);12-15,19-20H,4-11H2,1-3H3,(H3,28,29,30,31,32,33)
InChIKeyGWVSFCLXEMRFHV-UHFFFAOYSA-N
XLogP16.04
TPSA308.96 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001639.43
LogP ≤ 516.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Analyze 5-chloro-2-N-[2,5-dimethyl-4-[1-(3-morpholin-4-ylpropylsulfonyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2,5-dimethyl-4-[1-(3-morpholin-4-ylpropylsulfonyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one?
The IUPAC name of 5-chloro-2-N-[2,5-dimethyl-4-[1-(3-morpholin-4-ylpropylsulfonyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one (CID 158390082) is 5-chloro-2-N-[2,5-dimethyl-4-[1-(3-morpholin-4-ylpropylsulfonyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one.
What is the SMILES notation for 5-chloro-2-N-[2,5-dimethyl-4-[1-(3-morpholin-4-ylpropylsulfonyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one?
The canonical SMILES for 5-chloro-2-N-[2,5-dimethyl-4-[1-(3-morpholin-4-ylpropylsulfonyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one is CCNC(C)(C)C(=O)N1CCC(c2cc(C)c(Cc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C5CCSCC5)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(S(=O)(=O)CCCN5CCOCC5)CC4)cc3C)ncc2Cl)n[nH]1.
What is the InChIKey of 5-chloro-2-N-[2,5-dimethyl-4-[1-(3-morpholin-4-ylpropylsulfonyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one?
The InChIKey is GWVSFCLXEMRFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN8O3S.C28H38ClN7O.C26H34ClN7S/c1-19-16-25(31-28-30-18-24(29)27(33-28)32-26-17-21(3)34-35-26)20(2)15-23(19)22-5-8-37(9-6-22)41(38,39)14-4-7-36-10-12-40-13-11-36;1-7-31-28(5,6)27(37)36-10-8-20(9-11-36)22-13-17(2)21(12-18(22)3)15-24-30-16-23(29)26(32-24)33-25-14-19(4)34-35-25;1-16-13-23(29-26-28-15-22(27)25(31-26)30-24-14-18(3)32-33-24)17(2)12-21(16)19-4-8-34(9-5-19)20-6-10-35-11-7-20/h15-18,22H,4-14H2,1-3H3,(H3,30,31,32,33,34,35);12-14,16,20,31H,7-11,15H2,1-6H3,(H2,30,32,33,34,35);12-15,19-20H,4-11H2,1-3H3,(H3,28,29,30,31,32,33).
What are the key properties of 5-chloro-2-N-[2,5-dimethyl-4-[1-(3-morpholin-4-ylpropylsulfonyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one?
5-chloro-2-N-[2,5-dimethyl-4-[1-(3-morpholin-4-ylpropylsulfonyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one has a molecular weight of 1639.43 g/mol, XLogP of 16.04, 24 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2,5-dimethyl-4-[1-(3-morpholin-4-ylpropylsulfonyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;5-chloro-2-N-[2,5-dimethyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-2-(ethylamino)-2-methylpropan-1-one is sourced from PubChem (CID 158390082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).