5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidine-1-carbaldehyde;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]ethanone

C87H115Cl3N22O11S3 — CID 159284380

About 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidine-1-carbaldehyde;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]ethanone

5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidine-1-carbaldehyde;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]ethanone (PubChem CID 159284380) has the molecular formula C87H115Cl3N22O11S3 and a molecular weight of 1847.58 g/mol. Its IUPAC name is 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidine-1-carbaldehyde;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]ethanone.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidine-1-carbaldehyde;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]ethanone
• PubChem CID: 159284380
• Molecular Formula: C87H115Cl3N22O11S3
• Molecular Weight: 1847.58 g/mol
• Exact Mass: 1844.73
• IUPAC Name: 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidine-1-carbaldehyde;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]ethanone
• SMILES: CC(=O)N1CCC(c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4S(=O)(=O)C(C)C)n3)cc2C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C2CCN(C)CC2)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C=O)CC1
• InChI: InChI=1S/C32H45ClN8O3S.C28H36ClN7O4S.C27H34ClN7O4S/c1-20(2)45(42,43)31-28(19-40(5)38-31)35-30-26(33)18-34-32(37-30)36-27-16-21(3)25(17-29(27)44-24-6-7-24)22-8-14-41(15-9-22)23-10-12-39(4)13-11-23;1-16(2)41(38,39)27-24(15-35(5)34-27)31-26-22(29)14-30-28(33-26)32-23-12-17(3)21(13-25(23)40-20-6-7-20)19-8-10-36(11-9-19)18(4)37;1-16(2)40(37,38)26-23(14-34(4)33-26)30-25-21(28)13-29-27(32-25)31-22-11-17(3)20(12-24(22)39-19-5-6-19)18-7-9-35(15-36)10-8-18/h16-20,22-24H,6-15H2,1-5H3,(H2,34,35,36,37);12-16,19-20H,6-11H2,1-5H3,(H2,30,31,32,33);11-16,18-19H,5-10H2,1-4H3,(H2,29,30,31,32)
• InChIKey: KZHZKCAHEPFHJL-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 380.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 29
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1847.58
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidine-1-carbaldehyde;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]ethanone (CID 159284380) is 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidine-1-carbaldehyde;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]ethanone.

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

The canonical SMILES for 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidine-1-carbaldehyde;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]ethanone is CC(=O)N1CCC(c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4S(=O)(=O)C(C)C)n3)cc2C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C2CCN(C)CC2)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C=O)CC1.

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

The InChIKey is KZHZKCAHEPFHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClN8O3S.C28H36ClN7O4S.C27H34ClN7O4S/c1-20(2)45(42,43)31-28(19-40(5)38-31)35-30-26(33)18-34-32(37-30)36-27-16-21(3)25(17-29(27)44-24-6-7-24)22-8-14-41(15-9-22)23-10-12-39(4)13-11-23;1-16(2)41(38,39)27-24(15-35(5)34-27)31-26-22(29)14-30-28(33-26)32-23-12-17(3)21(13-25(23)40-20-6-7-20)19-8-10-36(11-9-19)18(4)37;1-16(2)40(37,38)26-23(14-34(4)33-26)30-25-21(28)13-29-27(32-25)31-22-11-17(3)20(12-24(22)39-19-5-6-19)18-7-9-35(15-36)10-8-18/h16-20,22-24H,6-15H2,1-5H3,(H2,34,35,36,37);12-16,19-20H,6-11H2,1-5H3,(H2,30,31,32,33);11-16,18-19H,5-10H2,1-4H3,(H2,29,30,31,32).

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

5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidine-1-carbaldehyde;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]ethanone has a molecular weight of 1847.58 g/mol, XLogP of 15.48, 29 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidine-1-carbaldehyde;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]ethanone is sourced from PubChem (CID 159284380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).