5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-(dimethylamino)acetic acid

C60H84Cl2N16O9S2 — CID 159245600

About 5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-(dimethylamino)acetic acid

5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-(dimethylamino)acetic acid (PubChem CID 159245600) has the molecular formula C60H84Cl2N16O9S2 and a molecular weight of 1308.47 g/mol. Its IUPAC name is 5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-(dimethylamino)acetic acid.

Molecular Properties

• Compound Name: 5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-(dimethylamino)acetic acid
• PubChem CID: 159245600
• Molecular Formula: C60H84Cl2N16O9S2
• Molecular Weight: 1308.47 g/mol
• Exact Mass: 1306.54
• IUPAC Name: 5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-(dimethylamino)acetic acid
• SMILES: CN(C)CC(=O)O.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)CN(C)C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCNCC1
• InChI: InChI=1S/C30H41ClN8O4S.C26H34ClN7O3S.C4H9NO2/c1-18(2)44(41,42)29-25(16-38(6)36-29)33-28-23(31)15-32-30(35-28)34-24-13-19(3)22(14-26(24)43-21-7-8-21)20-9-11-39(12-10-20)27(40)17-37(4)5;1-15(2)38(35,36)25-22(14-34(4)33-25)30-24-20(27)13-29-26(32-24)31-21-11-16(3)19(17-7-9-28-10-8-17)12-23(21)37-18-5-6-18;1-5(2)3-4(6)7/h13-16,18,20-21H,7-12,17H2,1-6H3,(H2,32,33,34,35);11-15,17-18,28H,5-10H2,1-4H3,(H2,29,30,31,32);3H2,1-2H3,(H,6,7)
• InChIKey: KUQJSOXGFJXQQY-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 298.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1308.47
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-(dimethylamino)acetic acid?

The IUPAC name of 5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-(dimethylamino)acetic acid (CID 159245600) is 5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-(dimethylamino)acetic acid.

What is the SMILES notation for 5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-(dimethylamino)acetic acid?

The canonical SMILES for 5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-(dimethylamino)acetic acid is CN(C)CC(=O)O.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)CN(C)C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCNCC1.

What is the InChIKey of 5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-(dimethylamino)acetic acid?

The InChIKey is KUQJSOXGFJXQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN8O4S.C26H34ClN7O3S.C4H9NO2/c1-18(2)44(41,42)29-25(16-38(6)36-29)33-28-23(31)15-32-30(35-28)34-24-13-19(3)22(14-26(24)43-21-7-8-21)20-9-11-39(12-10-20)27(40)17-37(4)5;1-15(2)38(35,36)25-22(14-34(4)33-25)30-24-20(27)13-29-26(32-24)31-21-11-16(3)19(17-7-9-28-10-8-17)12-23(21)37-18-5-6-18;1-5(2)3-4(6)7/h13-16,18,20-21H,7-12,17H2,1-6H3,(H2,32,33,34,35);11-15,17-18,28H,5-10H2,1-4H3,(H2,29,30,31,32);3H2,1-2H3,(H,6,7).

What are the key properties of 5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-(dimethylamino)acetic acid?

5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-(dimethylamino)acetic acid has a molecular weight of 1308.47 g/mol, XLogP of 9.13, 22 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-(dimethylamino)acetic acid is sourced from PubChem (CID 159245600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).