2-(tert-butylamino)-3-[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

C25H29N7O2 — CID 155529807

IUPAC2-(tert-butylamino)-3-[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
SMILESCC(c1cn(C)cn1)n1c(NC(C)(C)C)nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)cccc2c1=O
InChIInChI=1S/C25H29N7O2/c1-13-20-17(22(33)27-13)10-18(28-20)15-8-7-9-16-21(15)29-24(30-25(3,4)5)32(23(16)34)14(2)19-11-31(6)12-26-19/h7-14,28H,1-6H3,(H,27,33)(H,29,30)/t13-,14?/m1/s1
InChIKeyORPVEVRJSBYOAF-KWCCSABGSA-N
MW459.55 g/mol
LogP3.75
Rot. Bonds4

About 2-(tert-butylamino)-3-[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-(tert-butylamino)-3-[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 155529807) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-(tert-butylamino)-3-[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-(tert-butylamino)-3-[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 CID155529807
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name2-(tert-butylamino)-3-[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
SMILESCC(c1cn(C)cn1)n1c(NC(C)(C)C)nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)cccc2c1=O
InChIInChI=1S/C25H29N7O2/c1-13-20-17(22(33)27-13)10-18(28-20)15-8-7-9-16-21(15)29-24(30-25(3,4)5)32(23(16)34)14(2)19-11-31(6)12-26-19/h7-14,28H,1-6H3,(H,27,33)(H,29,30)/t13-,14?/m1/s1
InChIKeyORPVEVRJSBYOAF-KWCCSABGSA-N
XLogP3.75
TPSA109.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(tert-butylamino)-3-[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-(tert-butylamino)-3-[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-(tert-butylamino)-3-[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 155529807) is 2-(tert-butylamino)-3-[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-(tert-butylamino)-3-[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-(tert-butylamino)-3-[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 CC(c1cn(C)cn1)n1c(NC(C)(C)C)nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)cccc2c1=O.
What is the InChIKey of 2-(tert-butylamino)-3-[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 ORPVEVRJSBYOAF-KWCCSABGSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-13-20-17(22(33)27-13)10-18(28-20)15-8-7-9-16-21(15)29-24(30-25(3,4)5)32(23(16)34)14(2)19-11-31(6)12-26-19/h7-14,28H,1-6H3,(H,27,33)(H,29,30)/t13-,14?/m1/s1.
What are the key properties of 2-(tert-butylamino)-3-[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-(tert-butylamino)-3-[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 459.55 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-3-[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 155529807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).