N-(4-amino-6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl)-4-[methyl(propan-2-yl)amino]but-2-enamide

C27H29N7O — CID 142747809

About N-(4-amino-6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl)-4-[methyl(propan-2-yl)amino]but-2-enamide

N-(4-amino-6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl)-4-[methyl(propan-2-yl)amino]but-2-enamide (PubChem CID 142747809) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is N-(4-amino-6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl)-4-[methyl(propan-2-yl)amino]but-2-enamide.

Molecular Properties

• Compound Name: N-(4-amino-6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl)-4-[methyl(propan-2-yl)amino]but-2-enamide
• PubChem CID: 142747809
• Molecular Formula: C27H29N7O
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.24
• IUPAC Name: N-(4-amino-6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl)-4-[methyl(propan-2-yl)amino]but-2-enamide
• SMILES: C=C1c2c(-c3cnc4ccccc4c3)c3c(N)ncnc3n2CC1NC(=O)C=CCN(C)C(C)C
• InChI: InChI=1S/C27H29N7O/c1-16(2)33(4)11-7-10-22(35)32-21-14-34-25(17(21)3)23(24-26(28)30-15-31-27(24)34)19-12-18-8-5-6-9-20(18)29-13-19/h5-10,12-13,15-16,21H,3,11,14H2,1-2,4H3,(H,32,35)(H2,28,30,31)
• InChIKey: SACOHPAEKGVHRB-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 101.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl)-4-[methyl(propan-2-yl)amino]but-2-enamide?

The IUPAC name of N-(4-amino-6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl)-4-[methyl(propan-2-yl)amino]but-2-enamide (CID 142747809) is N-(4-amino-6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl)-4-[methyl(propan-2-yl)amino]but-2-enamide.

What is the SMILES notation for N-(4-amino-6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl)-4-[methyl(propan-2-yl)amino]but-2-enamide?

The canonical SMILES for N-(4-amino-6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl)-4-[methyl(propan-2-yl)amino]but-2-enamide is C=C1c2c(-c3cnc4ccccc4c3)c3c(N)ncnc3n2CC1NC(=O)C=CCN(C)C(C)C.

What is the InChIKey of N-(4-amino-6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl)-4-[methyl(propan-2-yl)amino]but-2-enamide?

The InChIKey is SACOHPAEKGVHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-16(2)33(4)11-7-10-22(35)32-21-14-34-25(17(21)3)23(24-26(28)30-15-31-27(24)34)19-12-18-8-5-6-9-20(18)29-13-19/h5-10,12-13,15-16,21H,3,11,14H2,1-2,4H3,(H,32,35)(H2,28,30,31).

What are the key properties of N-(4-amino-6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl)-4-[methyl(propan-2-yl)amino]but-2-enamide?

N-(4-amino-6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl)-4-[methyl(propan-2-yl)amino]but-2-enamide has a molecular weight of 467.58 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl)-4-[methyl(propan-2-yl)amino]but-2-enamide is sourced from PubChem (CID 142747809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).