4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C28H36N7O3P — CID 153366407

About 4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 153366407) has the molecular formula C28H36N7O3P and a molecular weight of 549.62 g/mol. Its IUPAC name is 4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 153366407
• Molecular Formula: C28H36N7O3P
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.26
• IUPAC Name: 4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(Nc2nc(Nc3ccccc3P(OC)OC)c3cc[nH]c3n2)ccc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C28H36N7O3P/c1-34(2)20-13-16-35(17-14-20)23-11-10-19(18-24(23)36-3)30-28-32-26-21(12-15-29-26)27(33-28)31-22-8-6-7-9-25(22)39(37-4)38-5/h6-12,15,18,20H,13-14,16-17H2,1-5H3,(H3,29,30,31,32,33)
• InChIKey: DKGJVCNDWYLFPR-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 99.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	5.21
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-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 153366407) is 4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(Nc2nc(Nc3ccccc3P(OC)OC)c3cc[nH]c3n2)ccc1N1CCC(N(C)C)CC1.

What is the InChIKey of 4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is DKGJVCNDWYLFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N7O3P/c1-34(2)20-13-16-35(17-14-20)23-11-10-19(18-24(23)36-3)30-28-32-26-21(12-15-29-26)27(33-28)31-22-8-6-7-9-25(22)39(37-4)38-5/h6-12,15,18,20H,13-14,16-17H2,1-5H3,(H3,29,30,31,32,33).

What are the key properties of 4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

4-N-(2-dimethoxyphosphanylphenyl)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 549.62 g/mol, XLogP of 5.21, 10 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-(dimethylamino)piperidin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 153366407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).