7-N-[1-(tert-butylamino)ethenyl]-2-N-[4-(diethylamino)butyl]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine

C29H43N7O2 — CID 130413648

About 7-N-[1-(tert-butylamino)ethenyl]-2-N-[4-(diethylamino)butyl]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine

7-N-[1-(tert-butylamino)ethenyl]-2-N-[4-(diethylamino)butyl]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine (PubChem CID 130413648) has the molecular formula C29H43N7O2 and a molecular weight of 521.71 g/mol. Its IUPAC name is 7-N-[1-(tert-butylamino)ethenyl]-2-N-[4-(diethylamino)butyl]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine.

Molecular Properties

• Compound Name: 7-N-[1-(tert-butylamino)ethenyl]-2-N-[4-(diethylamino)butyl]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
• PubChem CID: 130413648
• Molecular Formula: C29H43N7O2
• Molecular Weight: 521.71 g/mol
• Exact Mass: 521.35
• IUPAC Name: 7-N-[1-(tert-butylamino)ethenyl]-2-N-[4-(diethylamino)butyl]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
• SMILES: C=C(Nc1nc2nc(NCCCCN(CC)CC)ncc2cc1-c1cc(OC)cc(OC)c1)NC(C)(C)C
• InChI: InChI=1S/C29H43N7O2/c1-9-36(10-2)14-12-11-13-30-28-31-19-22-17-25(21-15-23(37-7)18-24(16-21)38-8)27(33-26(22)34-28)32-20(3)35-29(4,5)6/h15-19,35H,3,9-14H2,1-2,4-8H3,(H2,30,31,32,33,34)
• InChIKey: XBNXXQNHRJMIKN-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 96.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.71
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-N-[1-(tert-butylamino)ethenyl]-2-N-[4-(diethylamino)butyl]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine?

The IUPAC name of 7-N-[1-(tert-butylamino)ethenyl]-2-N-[4-(diethylamino)butyl]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine (CID 130413648) is 7-N-[1-(tert-butylamino)ethenyl]-2-N-[4-(diethylamino)butyl]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine.

What is the SMILES notation for 7-N-[1-(tert-butylamino)ethenyl]-2-N-[4-(diethylamino)butyl]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine?

The canonical SMILES for 7-N-[1-(tert-butylamino)ethenyl]-2-N-[4-(diethylamino)butyl]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine is C=C(Nc1nc2nc(NCCCCN(CC)CC)ncc2cc1-c1cc(OC)cc(OC)c1)NC(C)(C)C.

What is the InChIKey of 7-N-[1-(tert-butylamino)ethenyl]-2-N-[4-(diethylamino)butyl]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine?

The InChIKey is XBNXXQNHRJMIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O2/c1-9-36(10-2)14-12-11-13-30-28-31-19-22-17-25(21-15-23(37-7)18-24(16-21)38-8)27(33-26(22)34-28)32-20(3)35-29(4,5)6/h15-19,35H,3,9-14H2,1-2,4-8H3,(H2,30,31,32,33,34).

What are the key properties of 7-N-[1-(tert-butylamino)ethenyl]-2-N-[4-(diethylamino)butyl]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine?

7-N-[1-(tert-butylamino)ethenyl]-2-N-[4-(diethylamino)butyl]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine has a molecular weight of 521.71 g/mol, XLogP of 5.51, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[1-(tert-butylamino)ethenyl]-2-N-[4-(diethylamino)butyl]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 130413648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).