(7R)-5-N-(3,4-diaminobutoxy)-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidine-2,5-diamine

C24H29FN8O2 — CID 89089328

About (7R)-5-N-(3,4-diaminobutoxy)-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidine-2,5-diamine

(7R)-5-N-(3,4-diaminobutoxy)-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidine-2,5-diamine (PubChem CID 89089328) has the molecular formula C24H29FN8O2 and a molecular weight of 480.55 g/mol. Its IUPAC name is (7R)-5-N-(3,4-diaminobutoxy)-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidine-2,5-diamine.

Molecular Properties

• Compound Name: (7R)-5-N-(3,4-diaminobutoxy)-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidine-2,5-diamine
• PubChem CID: 89089328
• Molecular Formula: C24H29FN8O2
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.24
• IUPAC Name: (7R)-5-N-(3,4-diaminobutoxy)-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidine-2,5-diamine
• SMILES: COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCCC(N)CN)=N2)n1
• InChI: InChI=1S/C24H29FN8O2/c1-13-22-20(32-24(28)29-13)11-19(31-23(22)33-35-9-8-15(27)12-26)16-7-6-14(25)10-17(16)18-4-3-5-21(30-18)34-2/h3-7,10,15,19H,8-9,11-12,26-27H2,1-2H3,(H,31,33)(H2,28,29,32)/t15?,19-/m1/s1
• InChIKey: WFAVKZDZBFUUCI-XCWJXAQQSA-N
• XLogP: 1.82
• TPSA: 159.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R)-5-N-(3,4-diaminobutoxy)-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidine-2,5-diamine?

The IUPAC name of (7R)-5-N-(3,4-diaminobutoxy)-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidine-2,5-diamine (CID 89089328) is (7R)-5-N-(3,4-diaminobutoxy)-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidine-2,5-diamine.

What is the SMILES notation for (7R)-5-N-(3,4-diaminobutoxy)-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidine-2,5-diamine?

The canonical SMILES for (7R)-5-N-(3,4-diaminobutoxy)-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidine-2,5-diamine is COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCCC(N)CN)=N2)n1.

What is the InChIKey of (7R)-5-N-(3,4-diaminobutoxy)-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidine-2,5-diamine?

The InChIKey is WFAVKZDZBFUUCI-XCWJXAQQSA-N. The full InChI is InChI=1S/C24H29FN8O2/c1-13-22-20(32-24(28)29-13)11-19(31-23(22)33-35-9-8-15(27)12-26)16-7-6-14(25)10-17(16)18-4-3-5-21(30-18)34-2/h3-7,10,15,19H,8-9,11-12,26-27H2,1-2H3,(H,31,33)(H2,28,29,32)/t15?,19-/m1/s1.

What are the key properties of (7R)-5-N-(3,4-diaminobutoxy)-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidine-2,5-diamine?

(7R)-5-N-(3,4-diaminobutoxy)-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidine-2,5-diamine has a molecular weight of 480.55 g/mol, XLogP of 1.82, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-5-N-(3,4-diaminobutoxy)-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidine-2,5-diamine is sourced from PubChem (CID 89089328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).