2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone;5-chloro-2-N-[5-methyl-4-[(2S)-piperidin-2-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C90H114Cl3N17O7S — CID 158048124

IUPAC2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone;5-chloro-2-N-[5-methyl-4-[(2S)-piperidin-2-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)N3CCCCC3)n2)c(OC(C)C)cc1C1CCN(C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC3CC3)n2)c(OC(C)C)cc1C1CCN(C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1[C@@H]1CCCCN1
InChIInChI=1S/C32H41ClN6O2.C30H37ClN6O2.C28H36ClN5O3S/c1-21(2)41-29-19-25(23-12-16-38(4)17-13-23)22(3)18-28(29)36-32-34-20-26(33)30(37-32)35-27-11-7-6-10-24(27)31(40)39-14-8-5-9-15-39;1-18(2)39-27-16-23(20-11-13-37(4)14-12-20)19(3)15-26(27)35-30-32-17-24(31)28(36-30)34-25-8-6-5-7-22(25)29(38)33-21-9-10-21;1-17(2)37-25-15-20(22-10-8-9-13-30-22)19(5)14-24(25)33-28-31-16-21(29)27(34-28)32-23-11-6-7-12-26(23)38(35,36)18(3)4/h6-7,10-11,18-21,23H,5,8-9,12-17H2,1-4H3,(H2,34,35,36,37);5-8,15-18,20-21H,9-14H2,1-4H3,(H,33,38)(H2,32,34,35,36);6-7,11-12,14-18,22,30H,8-10,13H2,1-5H3,(H2,31,32,33,34)/t;;22-/m..0/s1
InChIKeyFJDTVVXQGWGPHH-FJBVSXSXSA-N
MW1684.44 g/mol
LogP20.27
Rot. Bonds26

About 2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone;5-chloro-2-N-[5-methyl-4-[(2S)-piperidin-2-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone;5-chloro-2-N-[5-methyl-4-[(2S)-piperidin-2-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 158048124) has the molecular formula C90H114Cl3N17O7S and a molecular weight of 1684.44 g/mol. Its IUPAC name is 2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone;5-chloro-2-N-[5-methyl-4-[(2S)-piperidin-2-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone;5-chloro-2-N-[5-methyl-4-[(2S)-piperidin-2-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID158048124
Molecular FormulaC90H114Cl3N17O7S
Molecular Weight1684.44 g/mol
Exact Mass1681.79
IUPAC Name2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone;5-chloro-2-N-[5-methyl-4-[(2S)-piperidin-2-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)N3CCCCC3)n2)c(OC(C)C)cc1C1CCN(C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC3CC3)n2)c(OC(C)C)cc1C1CCN(C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1[C@@H]1CCCCN1
InChIInChI=1S/C32H41ClN6O2.C30H37ClN6O2.C28H36ClN5O3S/c1-21(2)41-29-19-25(23-12-16-38(4)17-13-23)22(3)18-28(29)36-32-34-20-26(33)30(37-32)35-27-11-7-6-10-24(27)31(40)39-14-8-5-9-15-39;1-18(2)39-27-16-23(20-11-13-37(4)14-12-20)19(3)15-26(27)35-30-32-17-24(31)28(36-30)34-25-8-6-5-7-22(25)29(38)33-21-9-10-21;1-17(2)37-25-15-20(22-10-8-9-13-30-22)19(5)14-24(25)33-28-31-16-21(29)27(34-28)32-23-11-6-7-12-26(23)38(35,36)18(3)4/h6-7,10-11,18-21,23H,5,8-9,12-17H2,1-4H3,(H2,34,35,36,37);5-8,15-18,20-21H,9-14H2,1-4H3,(H,33,38)(H2,32,34,35,36);6-7,11-12,14-18,22,30H,8-10,13H2,1-5H3,(H2,31,32,33,34)/t;;22-/m..0/s1
InChIKeyFJDTVVXQGWGPHH-FJBVSXSXSA-N
XLogP20.27
TPSA279.27 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001684.44
LogP ≤ 520.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze 2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone;5-chloro-2-N-[5-methyl-4-[(2S)-piperidin-2-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone;5-chloro-2-N-[5-methyl-4-[(2S)-piperidin-2-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone;5-chloro-2-N-[5-methyl-4-[(2S)-piperidin-2-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 158048124) is 2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone;5-chloro-2-N-[5-methyl-4-[(2S)-piperidin-2-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone;5-chloro-2-N-[5-methyl-4-[(2S)-piperidin-2-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone;5-chloro-2-N-[5-methyl-4-[(2S)-piperidin-2-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)N3CCCCC3)n2)c(OC(C)C)cc1C1CCN(C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC3CC3)n2)c(OC(C)C)cc1C1CCN(C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1[C@@H]1CCCCN1.
What is the InChIKey of 2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone;5-chloro-2-N-[5-methyl-4-[(2S)-piperidin-2-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is FJDTVVXQGWGPHH-FJBVSXSXSA-N. The full InChI is InChI=1S/C32H41ClN6O2.C30H37ClN6O2.C28H36ClN5O3S/c1-21(2)41-29-19-25(23-12-16-38(4)17-13-23)22(3)18-28(29)36-32-34-20-26(33)30(37-32)35-27-11-7-6-10-24(27)31(40)39-14-8-5-9-15-39;1-18(2)39-27-16-23(20-11-13-37(4)14-12-20)19(3)15-26(27)35-30-32-17-24(31)28(36-30)34-25-8-6-5-7-22(25)29(38)33-21-9-10-21;1-17(2)37-25-15-20(22-10-8-9-13-30-22)19(5)14-24(25)33-28-31-16-21(29)27(34-28)32-23-11-6-7-12-26(23)38(35,36)18(3)4/h6-7,10-11,18-21,23H,5,8-9,12-17H2,1-4H3,(H2,34,35,36,37);5-8,15-18,20-21H,9-14H2,1-4H3,(H,33,38)(H2,32,34,35,36);6-7,11-12,14-18,22,30H,8-10,13H2,1-5H3,(H2,31,32,33,34)/t;;22-/m..0/s1.
What are the key properties of 2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone;5-chloro-2-N-[5-methyl-4-[(2S)-piperidin-2-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone;5-chloro-2-N-[5-methyl-4-[(2S)-piperidin-2-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 1684.44 g/mol, XLogP of 20.27, 26 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone;5-chloro-2-N-[5-methyl-4-[(2S)-piperidin-2-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158048124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).