2-N-[4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine

C114H153Cl4N25O9P4S — CID 157381121

About 2-N-[4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine

2-N-[4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine (PubChem CID 157381121) has the molecular formula C114H153Cl4N25O9P4S and a molecular weight of 2315.42 g/mol. Its IUPAC name is 2-N-[4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine
• PubChem CID: 157381121
• Molecular Formula: C114H153Cl4N25O9P4S
• Molecular Weight: 2315.42 g/mol
• Exact Mass: 2311.97
• IUPAC Name: 2-N-[4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C(C)(C)C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Cc1nc(N)c(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cc(C)ccc2P(C)(C)=O)n1.Cc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C32H45ClN7O2P.2C30H41ClN7O2P.C22H26ClN4O3PS/c1-32(2,3)40-19-17-39(18-20-40)23-13-15-38(16-14-23)24-11-12-26(28(21-24)42-4)36-31-34-22-25(33)30(37-31)35-27-9-7-8-10-29(27)43(5,6)41;1-21-6-9-28(41(4,5)39)26(18-21)33-29-24(31)20-32-30(35-29)34-25-8-7-23(19-27(25)40-3)37-12-10-22(11-13-37)38-16-14-36(2)15-17-38;1-36-15-17-38(18-16-36)22-11-13-37(14-12-22)23-10-9-21(25(20-23)40-2)19-27-34-29(32)28(31)30(35-27)33-24-7-5-6-8-26(24)41(3,4)39;1-14(2)32(29,30)20-9-7-6-8-19(20)25-21-17(23)13-24-22(27-21)26-18-11-10-16(12-15(18)3)31(4,5)28/h7-12,21-23H,13-20H2,1-6H3,(H2,34,35,36,37);6-9,18-20,22H,10-17H2,1-5H3,(H2,32,33,34,35);5-10,20,22H,11-19H2,1-4H3,(H3,32,33,34,35);6-14H,1-5H3,(H2,24,25,26,27)
• InChIKey: BKWXAIPRHUJHHD-UHFFFAOYSA-N
• XLogP: 21.53
• TPSA: 372.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 31
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2315.42
LogP ≤ 5	21.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine?

The IUPAC name of 2-N-[4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine (CID 157381121) is 2-N-[4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 2-N-[4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine?

The canonical SMILES for 2-N-[4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine is COc1cc(N2CCC(N3CCN(C(C)(C)C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Cc1nc(N)c(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cc(C)ccc2P(C)(C)=O)n1.Cc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 2-N-[4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine?

The InChIKey is BKWXAIPRHUJHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClN7O2P.2C30H41ClN7O2P.C22H26ClN4O3PS/c1-32(2,3)40-19-17-39(18-20-40)23-13-15-38(16-14-23)24-11-12-26(28(21-24)42-4)36-31-34-22-25(33)30(37-31)35-27-9-7-8-10-29(27)43(5,6)41;1-21-6-9-28(41(4,5)39)26(18-21)33-29-24(31)20-32-30(35-29)34-25-8-7-23(19-27(25)40-3)37-12-10-22(11-13-37)38-16-14-36(2)15-17-38;1-36-15-17-38(18-16-36)22-11-13-37(14-12-22)23-10-9-21(25(20-23)40-2)19-27-34-29(32)28(31)30(35-27)33-24-7-5-6-8-26(24)41(3,4)39;1-14(2)32(29,30)20-9-7-6-8-19(20)25-21-17(23)13-24-22(27-21)26-18-11-10-16(12-15(18)3)31(4,5)28/h7-12,21-23H,13-20H2,1-6H3,(H2,34,35,36,37);6-9,18-20,22H,10-17H2,1-5H3,(H2,32,33,34,35);5-10,20,22H,11-19H2,1-4H3,(H3,32,33,34,35);6-14H,1-5H3,(H2,24,25,26,27).

What are the key properties of 2-N-[4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine?

2-N-[4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine has a molecular weight of 2315.42 g/mol, XLogP of 21.53, 31 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphoryl-5-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 157381121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).