2-N-[4-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-cyclopenta[d]pyrimidin-4-yl]amino]-N-methylbenzamide;4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C110H139Cl2N25O9P4 — CID 158175718

About 2-N-[4-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-cyclopenta[d]pyrimidin-4-yl]amino]-N-methylbenzamide;4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[4-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-cyclopenta[d]pyrimidin-4-yl]amino]-N-methylbenzamide;4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 158175718) has the molecular formula C110H139Cl2N25O9P4 and a molecular weight of 2150.29 g/mol. Its IUPAC name is 2-N-[4-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-cyclopenta[d]pyrimidin-4-yl]amino]-N-methylbenzamide;4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-cyclopenta[d]pyrimidin-4-yl]amino]-N-methylbenzamide;4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 158175718
• Molecular Formula: C110H139Cl2N25O9P4
• Molecular Weight: 2150.29 g/mol
• Exact Mass: 2147.95
• IUPAC Name: 2-N-[4-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-cyclopenta[d]pyrimidin-4-yl]amino]-N-methylbenzamide;4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: CC(C)Oc1cc(N2CCN(C)CC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2cc[nH]c2n1.CCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.CNC(=O)c1ccccc1Nc1nc(Nc2ccc(P(C)(C)=O)cc2OC)nc2c1C=CC2.COc1cc(N2CCC(CN3CCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C30H41ClN7O2P.C28H36ClN6O2P.C28H36N7O2P.C24H26N5O3P/c1-5-40-27-20-23(37-14-12-22(13-15-37)38-18-16-36(2)17-19-38)10-11-25(27)34-30-32-21-24(31)29(35-30)33-26-8-6-7-9-28(26)41(3,4)39;1-37-25-17-21(35-15-11-20(12-16-35)19-34-13-6-14-34)9-10-23(25)32-28-30-18-22(29)27(33-28)31-24-7-4-5-8-26(24)38(2,3)36;1-19(2)37-24-18-20(35-16-14-34(3)15-17-35)10-11-22(24)31-28-32-26-21(12-13-29-26)27(33-28)30-23-8-6-7-9-25(23)38(4,5)36;1-25-23(30)17-8-5-6-10-19(17)26-22-16-9-7-11-18(16)27-24(29-22)28-20-13-12-15(33(3,4)31)14-21(20)32-2/h6-11,20-22H,5,12-19H2,1-4H3,(H2,32,33,34,35);4-5,7-10,17-18,20H,6,11-16,19H2,1-3H3,(H2,30,31,32,33);6-13,18-19H,14-17H2,1-5H3,(H3,29,30,31,32,33);5-10,12-14H,11H2,1-4H3,(H,25,30)(H2,26,27,28,29)
• InChIKey: FXYZFBRDTFQUMN-UHFFFAOYSA-N
• XLogP: 20.66
• TPSA: 372.13 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 33
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2150.29
LogP ≤ 5	20.66
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-cyclopenta[d]pyrimidin-4-yl]amino]-N-methylbenzamide;4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-cyclopenta[d]pyrimidin-4-yl]amino]-N-methylbenzamide;4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 158175718) is 2-N-[4-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-cyclopenta[d]pyrimidin-4-yl]amino]-N-methylbenzamide;4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-cyclopenta[d]pyrimidin-4-yl]amino]-N-methylbenzamide;4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-cyclopenta[d]pyrimidin-4-yl]amino]-N-methylbenzamide;4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CC(C)Oc1cc(N2CCN(C)CC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2cc[nH]c2n1.CCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.CNC(=O)c1ccccc1Nc1nc(Nc2ccc(P(C)(C)=O)cc2OC)nc2c1C=CC2.COc1cc(N2CCC(CN3CCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 2-N-[4-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-cyclopenta[d]pyrimidin-4-yl]amino]-N-methylbenzamide;4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is FXYZFBRDTFQUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN7O2P.C28H36ClN6O2P.C28H36N7O2P.C24H26N5O3P/c1-5-40-27-20-23(37-14-12-22(13-15-37)38-18-16-36(2)17-19-38)10-11-25(27)34-30-32-21-24(31)29(35-30)33-26-8-6-7-9-28(26)41(3,4)39;1-37-25-17-21(35-15-11-20(12-16-35)19-34-13-6-14-34)9-10-23(25)32-28-30-18-22(29)27(33-28)31-24-7-4-5-8-26(24)38(2,3)36;1-19(2)37-24-18-20(35-16-14-34(3)15-17-35)10-11-22(24)31-28-32-26-21(12-13-29-26)27(33-28)30-23-8-6-7-9-25(23)38(4,5)36;1-25-23(30)17-8-5-6-10-19(17)26-22-16-9-7-11-18(16)27-24(29-22)28-20-13-12-15(33(3,4)31)14-21(20)32-2/h6-11,20-22H,5,12-19H2,1-4H3,(H2,32,33,34,35);4-5,7-10,17-18,20H,6,11-16,19H2,1-3H3,(H2,30,31,32,33);6-13,18-19H,14-17H2,1-5H3,(H3,29,30,31,32,33);5-10,12-14H,11H2,1-4H3,(H,25,30)(H2,26,27,28,29).

What are the key properties of 2-N-[4-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-cyclopenta[d]pyrimidin-4-yl]amino]-N-methylbenzamide;4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

2-N-[4-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-cyclopenta[d]pyrimidin-4-yl]amino]-N-methylbenzamide;4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 2150.29 g/mol, XLogP of 20.66, 33 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-2-methoxyphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[[2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-cyclopenta[d]pyrimidin-4-yl]amino]-N-methylbenzamide;4-N-(2-dimethylphosphorylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 158175718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).