[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone;N-[(4-chlorophenyl)methyl]-1-[3-(cyclohexylmethylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C46H62Cl2FN9O5S — CID 170575724

About [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone;N-[(4-chlorophenyl)methyl]-1-[3-(cyclohexylmethylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone;N-[(4-chlorophenyl)methyl]-1-[3-(cyclohexylmethylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 170575724) has the molecular formula C46H62Cl2FN9O5S and a molecular weight of 943.03 g/mol. Its IUPAC name is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone;N-[(4-chlorophenyl)methyl]-1-[3-(cyclohexylmethylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone;N-[(4-chlorophenyl)methyl]-1-[3-(cyclohexylmethylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 170575724
• Molecular Formula: C46H62Cl2FN9O5S
• Molecular Weight: 943.03 g/mol
• Exact Mass: 941.40
• IUPAC Name: [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone;N-[(4-chlorophenyl)methyl]-1-[3-(cyclohexylmethylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(SCC1CCCCC1)C(NC(=O)C1(F)CC1)C(=O)N1CCCC1C(=O)NCc1ccc(Cl)cc1.CNc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2OC)ncc1Cl
• InChI: InChI=1S/C28H39ClFN3O3S.C18H23ClN6O2/c1-27(2,37-18-20-7-4-3-5-8-20)23(32-26(36)28(30)14-15-28)25(35)33-16-6-9-22(33)24(34)31-17-19-10-12-21(29)13-11-19;1-20-16-13(19)11-21-18(23-16)22-14-5-4-12(10-15(14)27-3)17(26)25-8-6-24(2)7-9-25/h10-13,20,22-23H,3-9,14-18H2,1-2H3,(H,31,34)(H,32,36);4-5,10-11H,6-9H2,1-3H3,(H2,20,21,22,23)
• InChIKey: JCQUJVAHBWJCFE-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 161.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.03
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone;N-[(4-chlorophenyl)methyl]-1-[3-(cyclohexylmethylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone;N-[(4-chlorophenyl)methyl]-1-[3-(cyclohexylmethylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 170575724) is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone;N-[(4-chlorophenyl)methyl]-1-[3-(cyclohexylmethylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone;N-[(4-chlorophenyl)methyl]-1-[3-(cyclohexylmethylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone;N-[(4-chlorophenyl)methyl]-1-[3-(cyclohexylmethylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is CC(C)(SCC1CCCCC1)C(NC(=O)C1(F)CC1)C(=O)N1CCCC1C(=O)NCc1ccc(Cl)cc1.CNc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2OC)ncc1Cl.

What is the InChIKey of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone;N-[(4-chlorophenyl)methyl]-1-[3-(cyclohexylmethylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is JCQUJVAHBWJCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClFN3O3S.C18H23ClN6O2/c1-27(2,37-18-20-7-4-3-5-8-20)23(32-26(36)28(30)14-15-28)25(35)33-16-6-9-22(33)24(34)31-17-19-10-12-21(29)13-11-19;1-20-16-13(19)11-21-18(23-16)22-14-5-4-12(10-15(14)27-3)17(26)25-8-6-24(2)7-9-25/h10-13,20,22-23H,3-9,14-18H2,1-2H3,(H,31,34)(H,32,36);4-5,10-11H,6-9H2,1-3H3,(H2,20,21,22,23).

What are the key properties of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone;N-[(4-chlorophenyl)methyl]-1-[3-(cyclohexylmethylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone;N-[(4-chlorophenyl)methyl]-1-[3-(cyclohexylmethylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 943.03 g/mol, XLogP of 7.34, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone;N-[(4-chlorophenyl)methyl]-1-[3-(cyclohexylmethylsulfanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170575724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).