4-N-(8-dimethylphosphanylimidazo[1,2-a]pyridin-7-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C31H39N10P — CID 167155561

About 4-N-(8-dimethylphosphanylimidazo[1,2-a]pyridin-7-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(8-dimethylphosphanylimidazo[1,2-a]pyridin-7-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 167155561) has the molecular formula C31H39N10P and a molecular weight of 582.70 g/mol. Its IUPAC name is 4-N-(8-dimethylphosphanylimidazo[1,2-a]pyridin-7-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(8-dimethylphosphanylimidazo[1,2-a]pyridin-7-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 167155561
• Molecular Formula: C31H39N10P
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.31
• IUPAC Name: 4-N-(8-dimethylphosphanylimidazo[1,2-a]pyridin-7-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: CN1CCN(C2CCN(c3ccc(Nc4nc(Nc5ccn6ccnc6c5P(C)C)c5cc[nH]c5n4)cc3)CC2)CC1
• InChI: InChI=1S/C31H39N10P/c1-38-18-20-40(21-19-38)24-9-14-39(15-10-24)23-6-4-22(5-7-23)34-31-36-28-25(8-12-32-28)29(37-31)35-26-11-16-41-17-13-33-30(41)27(26)42(2)3/h4-8,11-13,16-17,24H,9-10,14-15,18-21H2,1-3H3,(H3,32,34,35,36,37)
• InChIKey: ZNKZNSZGRLOHAC-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 92.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	4.68
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-(8-dimethylphosphanylimidazo[1,2-a]pyridin-7-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(8-dimethylphosphanylimidazo[1,2-a]pyridin-7-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 167155561) is 4-N-(8-dimethylphosphanylimidazo[1,2-a]pyridin-7-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(8-dimethylphosphanylimidazo[1,2-a]pyridin-7-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(8-dimethylphosphanylimidazo[1,2-a]pyridin-7-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CN1CCN(C2CCN(c3ccc(Nc4nc(Nc5ccn6ccnc6c5P(C)C)c5cc[nH]c5n4)cc3)CC2)CC1.

What is the InChIKey of 4-N-(8-dimethylphosphanylimidazo[1,2-a]pyridin-7-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is ZNKZNSZGRLOHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N10P/c1-38-18-20-40(21-19-38)24-9-14-39(15-10-24)23-6-4-22(5-7-23)34-31-36-28-25(8-12-32-28)29(37-31)35-26-11-16-41-17-13-33-30(41)27(26)42(2)3/h4-8,11-13,16-17,24H,9-10,14-15,18-21H2,1-3H3,(H3,32,34,35,36,37).

What are the key properties of 4-N-(8-dimethylphosphanylimidazo[1,2-a]pyridin-7-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

4-N-(8-dimethylphosphanylimidazo[1,2-a]pyridin-7-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 582.70 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(8-dimethylphosphanylimidazo[1,2-a]pyridin-7-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 167155561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).