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

C33H46N7O3P — CID 153366362

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

4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 153366362) has the molecular formula C33H46N7O3P and a molecular weight of 619.75 g/mol. Its IUPAC name is 4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 153366362
• Molecular Formula: C33H46N7O3P
• Molecular Weight: 619.75 g/mol
• Exact Mass: 619.34
• IUPAC Name: 4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COP(OC)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N(C)CC(C)C)CC3)c(OC(C)C)c2)nc2[nH]ccc12
• InChI: InChI=1S/C33H46N7O3P/c1-22(2)21-39(5)25-15-18-40(19-16-25)28-13-12-24(20-29(28)43-23(3)4)35-33-37-31-26(14-17-34-31)32(38-33)36-27-10-8-9-11-30(27)44(41-6)42-7/h8-14,17,20,22-23,25H,15-16,18-19,21H2,1-7H3,(H3,34,35,36,37,38)
• InChIKey: YNUDTTNJEAEORR-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 99.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.75
LogP ≤ 5	7.02
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-dimethoxyphosphanylphenyl)-2-N-[4-[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 153366362) is 4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-[methyl(2-methylpropyl)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-dimethoxyphosphanylphenyl)-2-N-[4-[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COP(OC)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N(C)CC(C)C)CC3)c(OC(C)C)c2)nc2[nH]ccc12.

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

The InChIKey is YNUDTTNJEAEORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N7O3P/c1-22(2)21-39(5)25-15-18-40(19-16-25)28-13-12-24(20-29(28)43-23(3)4)35-33-37-31-26(14-17-34-31)32(38-33)36-27-10-8-9-11-30(27)44(41-6)42-7/h8-14,17,20,22-23,25H,15-16,18-19,21H2,1-7H3,(H3,34,35,36,37,38).

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

4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 619.75 g/mol, XLogP of 7.02, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 153366362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).