2-[(1-methylcyclopropyl)amino]-3-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one

C25H27N7O2 — CID 155521123

IUPAC2-[(1-methylcyclopropyl)amino]-3-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one
SMILESC[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n([C@@H](C)c5cn(C)cn5)c(NC5(C)CC5)nc34)[nH]c21
InChIInChI=1S/C25H27N7O2/c1-13-20-17(22(33)27-13)10-18(28-20)15-6-5-7-16-21(15)29-24(30-25(3)8-9-25)32(23(16)34)14(2)19-11-31(4)12-26-19/h5-7,10-14,28H,8-9H2,1-4H3,(H,27,33)(H,29,30)/t13-,14+/m1/s1
InChIKeyKFEFAUXTDOPDKJ-KGLIPLIRSA-N
MW457.54 g/mol
LogP3.50
Rot. Bonds5

About 2-[(1-methylcyclopropyl)amino]-3-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one

2-[(1-methylcyclopropyl)amino]-3-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one (PubChem CID 155521123) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 2-[(1-methylcyclopropyl)amino]-3-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(1-methylcyclopropyl)amino]-3-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one
PubChem CID155521123
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name2-[(1-methylcyclopropyl)amino]-3-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one
SMILESC[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n([C@@H](C)c5cn(C)cn5)c(NC5(C)CC5)nc34)[nH]c21
InChIInChI=1S/C25H27N7O2/c1-13-20-17(22(33)27-13)10-18(28-20)15-6-5-7-16-21(15)29-24(30-25(3)8-9-25)32(23(16)34)14(2)19-11-31(4)12-26-19/h5-7,10-14,28H,8-9H2,1-4H3,(H,27,33)(H,29,30)/t13-,14+/m1/s1
InChIKeyKFEFAUXTDOPDKJ-KGLIPLIRSA-N
XLogP3.50
TPSA109.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(1-methylcyclopropyl)amino]-3-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylcyclopropyl)amino]-3-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?
The IUPAC name of 2-[(1-methylcyclopropyl)amino]-3-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one (CID 155521123) is 2-[(1-methylcyclopropyl)amino]-3-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one.
What is the SMILES notation for 2-[(1-methylcyclopropyl)amino]-3-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?
The canonical SMILES for 2-[(1-methylcyclopropyl)amino]-3-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one is C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n([C@@H](C)c5cn(C)cn5)c(NC5(C)CC5)nc34)[nH]c21.
What is the InChIKey of 2-[(1-methylcyclopropyl)amino]-3-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?
The InChIKey is KFEFAUXTDOPDKJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-13-20-17(22(33)27-13)10-18(28-20)15-6-5-7-16-21(15)29-24(30-25(3)8-9-25)32(23(16)34)14(2)19-11-31(4)12-26-19/h5-7,10-14,28H,8-9H2,1-4H3,(H,27,33)(H,29,30)/t13-,14+/m1/s1.
What are the key properties of 2-[(1-methylcyclopropyl)amino]-3-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?
2-[(1-methylcyclopropyl)amino]-3-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one has a molecular weight of 457.54 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylcyclopropyl)amino]-3-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one is sourced from PubChem (CID 155521123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).