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]-2,2,2-trifluoroethanone

C54H67Cl2F3N14O7S2 — CID 160842247

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]-2,2,2-trifluoroethanone

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]-2,2,2-trifluoroethanone (PubChem CID 160842247) has the molecular formula C54H67Cl2F3N14O7S2 and a molecular weight of 1216.25 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]-2,2,2-trifluoroethanone.

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]-2,2,2-trifluoroethanone
• PubChem CID: 160842247
• Molecular Formula: C54H67Cl2F3N14O7S2
• Molecular Weight: 1216.25 g/mol
• Exact Mass: 1214.41
• 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]-2,2,2-trifluoroethanone
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)C(F)(F)F)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCNCC1
• InChI: InChI=1S/C28H33ClF3N7O4S.C26H34ClN7O3S/c1-15(2)44(41,42)25-22(14-38(4)37-25)34-24-20(29)13-33-27(36-24)35-21-11-16(3)19(12-23(21)43-18-5-6-18)17-7-9-39(10-8-17)26(40)28(30,31)32;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/h11-15,17-18H,5-10H2,1-4H3,(H2,33,34,35,36);11-15,17-18,28H,5-10H2,1-4H3,(H2,29,30,31,32)
• InChIKey: SIEJORNANUXSSO-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 254.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.25
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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]-2,2,2-trifluoroethanone?

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]-2,2,2-trifluoroethanone (CID 160842247) 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]-2,2,2-trifluoroethanone.

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]-2,2,2-trifluoroethanone?

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]-2,2,2-trifluoroethanone is Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)C(F)(F)F)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]-2,2,2-trifluoroethanone?

The InChIKey is SIEJORNANUXSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF3N7O4S.C26H34ClN7O3S/c1-15(2)44(41,42)25-22(14-38(4)37-25)34-24-20(29)13-33-27(36-24)35-21-11-16(3)19(12-23(21)43-18-5-6-18)17-7-9-39(10-8-17)26(40)28(30,31)32;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/h11-15,17-18H,5-10H2,1-4H3,(H2,33,34,35,36);11-15,17-18,28H,5-10H2,1-4H3,(H2,29,30,31,32).

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]-2,2,2-trifluoroethanone?

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]-2,2,2-trifluoroethanone has a molecular weight of 1216.25 g/mol, XLogP of 10.50, 18 rotatable bonds, 5 hydrogen bond donors, and 20 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]-2,2,2-trifluoroethanone is sourced from PubChem (CID 160842247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).