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;3-[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]-3-oxopropanenitrile;ethyl 2-cyanoacetate

C60H76Cl2N16O9S2 — CID 159186021

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;3-[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]-3-oxopropanenitrile;ethyl 2-cyanoacetate

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;3-[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]-3-oxopropanenitrile;ethyl 2-cyanoacetate (PubChem CID 159186021) has the molecular formula C60H76Cl2N16O9S2 and a molecular weight of 1300.41 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;3-[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]-3-oxopropanenitrile;ethyl 2-cyanoacetate.

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;3-[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]-3-oxopropanenitrile;ethyl 2-cyanoacetate
• PubChem CID: 159186021
• Molecular Formula: C60H76Cl2N16O9S2
• Molecular Weight: 1300.41 g/mol
• Exact Mass: 1298.48
• 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;3-[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]-3-oxopropanenitrile;ethyl 2-cyanoacetate
• SMILES: CCOC(=O)CC#N.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)CC#N)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCNCC1
• InChI: InChI=1S/C29H35ClN8O4S.C26H34ClN7O3S.C5H7NO2/c1-17(2)43(40,41)28-24(16-37(4)36-28)33-27-22(30)15-32-29(35-27)34-23-13-18(3)21(14-25(23)42-20-5-6-20)19-8-11-38(12-9-19)26(39)7-10-31;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;1-2-8-5(7)3-4-6/h13-17,19-20H,5-9,11-12H2,1-4H3,(H2,32,33,34,35);11-15,17-18,28H,5-10H2,1-4H3,(H2,29,30,31,32);2-3H2,1H3
• InChIKey: KNMNNYJYZJUVDY-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 328.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1300.41
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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;3-[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]-3-oxopropanenitrile;ethyl 2-cyanoacetate?

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;3-[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]-3-oxopropanenitrile;ethyl 2-cyanoacetate (CID 159186021) 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;3-[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]-3-oxopropanenitrile;ethyl 2-cyanoacetate.

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;3-[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]-3-oxopropanenitrile;ethyl 2-cyanoacetate?

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;3-[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]-3-oxopropanenitrile;ethyl 2-cyanoacetate is CCOC(=O)CC#N.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)CC#N)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;3-[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]-3-oxopropanenitrile;ethyl 2-cyanoacetate?

The InChIKey is KNMNNYJYZJUVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN8O4S.C26H34ClN7O3S.C5H7NO2/c1-17(2)43(40,41)28-24(16-37(4)36-28)33-27-22(30)15-32-29(35-27)34-23-13-18(3)21(14-25(23)42-20-5-6-20)19-8-11-38(12-9-19)26(39)7-10-31;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;1-2-8-5(7)3-4-6/h13-17,19-20H,5-9,11-12H2,1-4H3,(H2,32,33,34,35);11-15,17-18,28H,5-10H2,1-4H3,(H2,29,30,31,32);2-3H2,1H3.

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;3-[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]-3-oxopropanenitrile;ethyl 2-cyanoacetate?

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;3-[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]-3-oxopropanenitrile;ethyl 2-cyanoacetate has a molecular weight of 1300.41 g/mol, XLogP of 10.31, 21 rotatable bonds, 5 hydrogen bond donors, and 24 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;3-[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]-3-oxopropanenitrile;ethyl 2-cyanoacetate is sourced from PubChem (CID 159186021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).