4-N-(cyclobutylmethyl)-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C26H28F3N6O2P — CID 162371184

About 4-N-(cyclobutylmethyl)-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(cyclobutylmethyl)-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 162371184) has the molecular formula C26H28F3N6O2P and a molecular weight of 544.52 g/mol. Its IUPAC name is 4-N-(cyclobutylmethyl)-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(cyclobutylmethyl)-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 162371184
• Molecular Formula: C26H28F3N6O2P
• Molecular Weight: 544.52 g/mol
• Exact Mass: 544.20
• IUPAC Name: 4-N-(cyclobutylmethyl)-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(P2(=O)C=CN(C3CC3)C=C2)ccc1Nc1nc(NCC2CCC2)c2c(C(F)(F)F)c[nH]c2n1
• InChI: InChI=1S/C26H28F3N6O2P/c1-37-21-13-18(38(36)11-9-35(10-12-38)17-5-6-17)7-8-20(21)32-25-33-23(30-14-16-3-2-4-16)22-19(26(27,28)29)15-31-24(22)34-25/h7-13,15-17H,2-6,14H2,1H3,(H3,30,31,32,33,34)
• InChIKey: YCYGWEQDHPZEED-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.52
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclobutylmethyl)-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(cyclobutylmethyl)-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 162371184) is 4-N-(cyclobutylmethyl)-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(cyclobutylmethyl)-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(cyclobutylmethyl)-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(P2(=O)C=CN(C3CC3)C=C2)ccc1Nc1nc(NCC2CCC2)c2c(C(F)(F)F)c[nH]c2n1.

What is the InChIKey of 4-N-(cyclobutylmethyl)-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is YCYGWEQDHPZEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N6O2P/c1-37-21-13-18(38(36)11-9-35(10-12-38)17-5-6-17)7-8-20(21)32-25-33-23(30-14-16-3-2-4-16)22-19(26(27,28)29)15-31-24(22)34-25/h7-13,15-17H,2-6,14H2,1H3,(H3,30,31,32,33,34).

What are the key properties of 4-N-(cyclobutylmethyl)-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

4-N-(cyclobutylmethyl)-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 544.52 g/mol, XLogP of 6.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(cyclobutylmethyl)-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 162371184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).