4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1,3,5-triazine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C89H116F3N20O6P3 — CID 159231647

About 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1,3,5-triazine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1,3,5-triazine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 159231647) has the molecular formula C89H116F3N20O6P3 and a molecular weight of 1711.96 g/mol. Its IUPAC name is 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1,3,5-triazine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1,3,5-triazine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 159231647
• Molecular Formula: C89H116F3N20O6P3
• Molecular Weight: 1711.96 g/mol
• Exact Mass: 1710.86
• IUPAC Name: 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1,3,5-triazine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2cc[nH]c2n1.COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C31H40N7O2P.C30H38F3N6O2P.C28H38N7O2P/c1-37-17-12-31(13-18-37)14-19-38(20-15-31)22-9-10-24(26(21-22)40-2)34-30-35-28-23(11-16-32-28)29(36-30)33-25-7-5-6-8-27(25)41(3,4)39;1-38-15-11-29(12-16-38)13-17-39(18-14-29)21-9-10-23(25(19-21)41-2)36-28-34-20-22(30(31,32)33)27(37-28)35-24-7-5-6-8-26(24)42(3,4)40;1-34-15-11-28(12-16-34)13-17-35(18-14-28)21-9-10-22(24(19-21)37-2)31-26-29-20-30-27(33-26)32-23-7-5-6-8-25(23)38(3,4)36/h5-11,16,21H,12-15,17-20H2,1-4H3,(H3,32,33,34,35,36);5-10,19-20H,11-18H2,1-4H3,(H2,34,35,36,37);5-10,19-20H,11-18H2,1-4H3,(H2,29,30,31,32,33)
• InChIKey: KSZDRAKUIQTNGY-UHFFFAOYSA-N
• XLogP: 17.49
• TPSA: 276.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1711.96
LogP ≤ 5	17.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1,3,5-triazine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1,3,5-triazine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 159231647) is 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1,3,5-triazine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1,3,5-triazine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1,3,5-triazine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2cc[nH]c2n1.COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1,3,5-triazine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is KSZDRAKUIQTNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N7O2P.C30H38F3N6O2P.C28H38N7O2P/c1-37-17-12-31(13-18-37)14-19-38(20-15-31)22-9-10-24(26(21-22)40-2)34-30-35-28-23(11-16-32-28)29(36-30)33-25-7-5-6-8-27(25)41(3,4)39;1-38-15-11-29(12-16-38)13-17-39(18-14-29)21-9-10-23(25(19-21)41-2)36-28-34-20-22(30(31,32)33)27(37-28)35-24-7-5-6-8-26(24)42(3,4)40;1-34-15-11-28(12-16-34)13-17-35(18-14-28)21-9-10-22(24(19-21)37-2)31-26-29-20-30-27(33-26)32-23-7-5-6-8-25(23)38(3,4)36/h5-11,16,21H,12-15,17-20H2,1-4H3,(H3,32,33,34,35,36);5-10,19-20H,11-18H2,1-4H3,(H2,34,35,36,37);5-10,19-20H,11-18H2,1-4H3,(H2,29,30,31,32,33).

What are the key properties of 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1,3,5-triazine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1,3,5-triazine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 1711.96 g/mol, XLogP of 17.49, 21 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-1,3,5-triazine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 159231647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).