N-[1-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[2-[(3S)-1-phenylpyrrolidin-3-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

C116H168ClFN24O11S3 — CID 159255034

About N-[1-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[2-[(3S)-1-phenylpyrrolidin-3-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

N-[1-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[2-[(3S)-1-phenylpyrrolidin-3-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 159255034) has the molecular formula C116H168ClFN24O11S3 and a molecular weight of 2225.43 g/mol. Its IUPAC name is N-[1-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[2-[(3S)-1-phenylpyrrolidin-3-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: N-[1-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[2-[(3S)-1-phenylpyrrolidin-3-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• PubChem CID: 159255034
• Molecular Formula: C116H168ClFN24O11S3
• Molecular Weight: 2225.43 g/mol
• Exact Mass: 2223.22
• IUPAC Name: N-[1-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[2-[(3S)-1-phenylpyrrolidin-3-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• SMILES: CCS(=O)(=O)N(C)C1CCN(C2CCN(C(=O)c3ncnc(CC[C@H]4CCN(c5ccccc5)C4)c3C)CC2)CC1.CCS(=O)(=O)N(C)C1CCN(C2CCN(C(=O)c3ncnc(NCC4CCN(c5ccccc5)CC4)c3C)CC2)CC1.CCS(=O)(=O)N(C)C1CCN(C2CCN(C(=O)c3ncnc(NCc4ccc(Cl)c(F)c4)c3C)CC2)CC1.Cc1c(CCC2CCCN(c3ccccc3)C2)ncnc1C(=O)N1CCC(N2CCOCC2)CC1
• InChI: InChI=1S/C31H47N7O3S.C31H46N6O3S.C28H39N5O2.C26H36ClFN6O3S/c1-4-42(40,41)35(3)26-12-18-37(19-13-26)28-14-20-38(21-15-28)31(39)29-24(2)30(34-23-33-29)32-22-25-10-16-36(17-11-25)27-8-6-5-7-9-27;1-4-41(39,40)34(3)26-13-18-35(19-14-26)28-15-20-36(21-16-28)31(38)30-24(2)29(32-23-33-30)11-10-25-12-17-37(22-25)27-8-6-5-7-9-27;1-22-26(10-9-23-6-5-13-33(20-23)24-7-3-2-4-8-24)29-21-30-27(22)28(34)32-14-11-25(12-15-32)31-16-18-35-19-17-31;1-4-38(36,37)32(3)20-7-11-33(12-8-20)21-9-13-34(14-10-21)26(35)24-18(2)25(31-17-30-24)29-16-19-5-6-22(27)23(28)15-19/h5-9,23,25-26,28H,4,10-22H2,1-3H3,(H,32,33,34);5-9,23,25-26,28H,4,10-22H2,1-3H3;2-4,7-8,21,23,25H,5-6,9-20H2,1H3;5-6,15,17,20-21H,4,7-14,16H2,1-3H3,(H,29,30,31)/t;25-;;/m.0../s1
• InChIKey: KVUBHNIHYNEDGO-CVXVENQISA-N
• XLogP: 14.17
• TPSA: 352.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 32
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2225.43
LogP ≤ 5	14.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[2-[(3S)-1-phenylpyrrolidin-3-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The IUPAC name of N-[1-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[2-[(3S)-1-phenylpyrrolidin-3-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 159255034) is N-[1-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[2-[(3S)-1-phenylpyrrolidin-3-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

What is the SMILES notation for N-[1-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[2-[(3S)-1-phenylpyrrolidin-3-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The canonical SMILES for N-[1-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[2-[(3S)-1-phenylpyrrolidin-3-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is CCS(=O)(=O)N(C)C1CCN(C2CCN(C(=O)c3ncnc(CC[C@H]4CCN(c5ccccc5)C4)c3C)CC2)CC1.CCS(=O)(=O)N(C)C1CCN(C2CCN(C(=O)c3ncnc(NCC4CCN(c5ccccc5)CC4)c3C)CC2)CC1.CCS(=O)(=O)N(C)C1CCN(C2CCN(C(=O)c3ncnc(NCc4ccc(Cl)c(F)c4)c3C)CC2)CC1.Cc1c(CCC2CCCN(c3ccccc3)C2)ncnc1C(=O)N1CCC(N2CCOCC2)CC1.

What is the InChIKey of N-[1-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[2-[(3S)-1-phenylpyrrolidin-3-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The InChIKey is KVUBHNIHYNEDGO-CVXVENQISA-N. The full InChI is InChI=1S/C31H47N7O3S.C31H46N6O3S.C28H39N5O2.C26H36ClFN6O3S/c1-4-42(40,41)35(3)26-12-18-37(19-13-26)28-14-20-38(21-15-28)31(39)29-24(2)30(34-23-33-29)32-22-25-10-16-36(17-11-25)27-8-6-5-7-9-27;1-4-41(39,40)34(3)26-13-18-35(19-14-26)28-15-20-36(21-16-28)31(38)30-24(2)29(32-23-33-30)11-10-25-12-17-37(22-25)27-8-6-5-7-9-27;1-22-26(10-9-23-6-5-13-33(20-23)24-7-3-2-4-8-24)29-21-30-27(22)28(34)32-14-11-25(12-15-32)31-16-18-35-19-17-31;1-4-38(36,37)32(3)20-7-11-33(12-8-20)21-9-13-34(14-10-21)26(35)24-18(2)25(31-17-30-24)29-16-19-5-6-22(27)23(28)15-19/h5-9,23,25-26,28H,4,10-22H2,1-3H3,(H,32,33,34);5-9,23,25-26,28H,4,10-22H2,1-3H3;2-4,7-8,21,23,25H,5-6,9-20H2,1H3;5-6,15,17,20-21H,4,7-14,16H2,1-3H3,(H,29,30,31)/t;25-;;/m.0../s1.

What are the key properties of N-[1-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[2-[(3S)-1-phenylpyrrolidin-3-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

N-[1-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[2-[(3S)-1-phenylpyrrolidin-3-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 2225.43 g/mol, XLogP of 14.17, 32 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;N-methyl-N-[1-[1-[5-methyl-6-[2-[(3S)-1-phenylpyrrolidin-3-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 159255034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).