5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine;bis(5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine);dihydrochloride

C82H106Cl5N19O9S3 — CID 162229497

About 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine;bis(5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine);dihydrochloride

5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine;bis(5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine);dihydrochloride (PubChem CID 162229497) has the molecular formula C82H106Cl5N19O9S3 and a molecular weight of 1775.34 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine;bis(5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine);dihydrochloride.

Molecular Properties

• Compound Name: 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine;bis(5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine);dihydrochloride
• PubChem CID: 162229497
• Molecular Formula: C82H106Cl5N19O9S3
• Molecular Weight: 1775.34 g/mol
• Exact Mass: 1771.60
• IUPAC Name: 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine;bis(5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine);dihydrochloride
• SMILES: CC(C)Oc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2cccnc2S(=O)(=O)C(C)C)n1.Cc1cc(Nc2ncc(Cl)c(Nc3cccnc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1=CCNCC1.Cc1cc(Nc2ncc(Cl)c(Nc3cccnc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1=CCNCC1.Cl.Cl
• InChI: InChI=1S/C28H38ClN7O3S.2C27H33ClN6O3S.2ClH/c1-18(2)39-25-16-21(36-14-11-20(12-15-36)35(5)6)9-10-23(25)33-28-31-17-22(29)26(34-28)32-24-8-7-13-30-27(24)40(37,38)19(3)4;2*1-16(2)37-24-14-20(19-8-11-29-12-9-19)18(5)13-23(24)33-27-31-15-21(28)25(34-27)32-22-7-6-10-30-26(22)38(35,36)17(3)4;;/h7-10,13,16-20H,11-12,14-15H2,1-6H3,(H2,31,32,33,34);2*6-8,10,13-17,29H,9,11-12H2,1-5H3,(H2,31,32,33,34);2*1H
• InChIKey: CDJHGUKZYGTXMR-UHFFFAOYSA-N
• XLogP: 17.69
• TPSA: 348.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1775.34
LogP ≤ 5	17.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine;bis(5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine);dihydrochloride?

The IUPAC name of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine;bis(5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine);dihydrochloride (CID 162229497) is 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine;bis(5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine);dihydrochloride.

What is the SMILES notation for 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine;bis(5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine);dihydrochloride?

The canonical SMILES for 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine;bis(5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine);dihydrochloride is CC(C)Oc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2cccnc2S(=O)(=O)C(C)C)n1.Cc1cc(Nc2ncc(Cl)c(Nc3cccnc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1=CCNCC1.Cc1cc(Nc2ncc(Cl)c(Nc3cccnc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1=CCNCC1.Cl.Cl.

What is the InChIKey of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine;bis(5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine);dihydrochloride?

The InChIKey is CDJHGUKZYGTXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN7O3S.2C27H33ClN6O3S.2ClH/c1-18(2)39-25-16-21(36-14-11-20(12-15-36)35(5)6)9-10-23(25)33-28-31-17-22(29)26(34-28)32-24-8-7-13-30-27(24)40(37,38)19(3)4;2*1-16(2)37-24-14-20(19-8-11-29-12-9-19)18(5)13-23(24)33-27-31-15-21(28)25(34-27)32-22-7-6-10-30-26(22)38(35,36)17(3)4;;/h7-10,13,16-20H,11-12,14-15H2,1-6H3,(H2,31,32,33,34);2*6-8,10,13-17,29H,9,11-12H2,1-5H3,(H2,31,32,33,34);2*1H.

What are the key properties of 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine;bis(5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine);dihydrochloride?

5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine;bis(5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine);dihydrochloride has a molecular weight of 1775.34 g/mol, XLogP of 17.69, 28 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine;bis(5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine);dihydrochloride is sourced from PubChem (CID 162229497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).