4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C32H44N7O3P — CID 149277371

About 4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 149277371) has the molecular formula C32H44N7O3P and a molecular weight of 605.72 g/mol. Its IUPAC name is 4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 149277371
• Molecular Formula: C32H44N7O3P
• Molecular Weight: 605.72 g/mol
• Exact Mass: 605.32
• IUPAC Name: 4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COCCN(C)C1CCN(c2ccc(Nc3nc(Nc4ccccc4P(C)(C)=O)c4cc[nH]c4n3)cc2OC(C)C)CC1
• InChI: InChI=1S/C32H44N7O3P/c1-22(2)42-28-21-23(11-12-27(28)39-17-14-24(15-18-39)38(3)19-20-41-4)34-32-36-30-25(13-16-33-30)31(37-32)35-26-9-7-8-10-29(26)43(5,6)40/h7-13,16,21-22,24H,14-15,17-20H2,1-6H3,(H3,33,34,35,36,37)
• InChIKey: XSGXPIYCTIWLJO-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 107.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.72
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 149277371) is 4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COCCN(C)C1CCN(c2ccc(Nc3nc(Nc4ccccc4P(C)(C)=O)c4cc[nH]c4n3)cc2OC(C)C)CC1.

What is the InChIKey of 4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is XSGXPIYCTIWLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N7O3P/c1-22(2)42-28-21-23(11-12-27(28)39-17-14-24(15-18-39)38(3)19-20-41-4)34-32-36-30-25(13-16-33-30)31(37-32)35-26-9-7-8-10-29(26)43(5,6)40/h7-13,16,21-22,24H,14-15,17-20H2,1-6H3,(H3,33,34,35,36,37).

What are the key properties of 4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 605.72 g/mol, XLogP of 6.03, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 149277371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).