[3-amino-2-[4-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enylidene]-methylazanium

C24H32N7O+ — CID 148840971

About [3-amino-2-[4-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enylidene]-methylazanium

[3-amino-2-[4-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enylidene]-methylazanium (PubChem CID 148840971) has the molecular formula C24H32N7O+ and a molecular weight of 434.57 g/mol. Its IUPAC name is [3-amino-2-[4-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enylidene]-methylazanium.

Molecular Properties

• Compound Name: [3-amino-2-[4-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enylidene]-methylazanium
• PubChem CID: 148840971
• Molecular Formula: C24H32N7O+
• Molecular Weight: 434.57 g/mol
• Exact Mass: 434.27
• IUPAC Name: [3-amino-2-[4-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enylidene]-methylazanium
• SMILES: C/[NH+]=C/C(=CN)c1ccc(Nc2ncc3cc(C)nc(NCC(C)(C)C)c3n2)c(OC)c1
• InChI: InChI=1S/C24H31N7O/c1-15-9-17-13-27-23(31-21(17)22(29-15)28-14-24(2,3)4)30-19-8-7-16(10-20(19)32-6)18(11-25)12-26-5/h7-13H,14,25H2,1-6H3,(H,28,29)(H,27,30,31)/p+1/b18-11?,26-12+
• InChIKey: RSIXKWMVULKKCT-WGEAJQHFSA-O
• XLogP: 2.62
• TPSA: 111.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.57
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[4-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enylidene]-methylazanium?

The IUPAC name of [3-amino-2-[4-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enylidene]-methylazanium (CID 148840971) is [3-amino-2-[4-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enylidene]-methylazanium.

What is the SMILES notation for [3-amino-2-[4-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enylidene]-methylazanium?

The canonical SMILES for [3-amino-2-[4-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enylidene]-methylazanium is C/[NH+]=C/C(=CN)c1ccc(Nc2ncc3cc(C)nc(NCC(C)(C)C)c3n2)c(OC)c1.

What is the InChIKey of [3-amino-2-[4-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enylidene]-methylazanium?

The InChIKey is RSIXKWMVULKKCT-WGEAJQHFSA-O. The full InChI is InChI=1S/C24H31N7O/c1-15-9-17-13-27-23(31-21(17)22(29-15)28-14-24(2,3)4)30-19-8-7-16(10-20(19)32-6)18(11-25)12-26-5/h7-13H,14,25H2,1-6H3,(H,28,29)(H,27,30,31)/p+1/b18-11?,26-12+.

What are the key properties of [3-amino-2-[4-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enylidene]-methylazanium?

[3-amino-2-[4-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enylidene]-methylazanium has a molecular weight of 434.57 g/mol, XLogP of 2.62, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-2-[4-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]prop-2-enylidene]-methylazanium is sourced from PubChem (CID 148840971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).