4-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid

C25H25FN4O4 — CID 142978090

IUPAC4-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NCCCC(=O)O)c(F)c1
InChIInChI=1S/C25H25FN4O4/c1-4-10-30(14-17-12-20-22(11-15(17)2)28-16(3)29-25(20)34)18-7-8-19(21(26)13-18)24(33)27-9-5-6-23(31)32/h1,7-8,11-13H,5-6,9-10,14H2,2-3H3,(H,27,33)(H,31,32)(H,28,29,34)
InChIKeyJCHIKWLBSFRUTJ-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.91
Rot. Bonds9

About 4-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid

4-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid (PubChem CID 142978090) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is 4-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid
PubChem CID142978090
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Name4-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NCCCC(=O)O)c(F)c1
InChIInChI=1S/C25H25FN4O4/c1-4-10-30(14-17-12-20-22(11-15(17)2)28-16(3)29-25(20)34)18-7-8-19(21(26)13-18)24(33)27-9-5-6-23(31)32/h1,7-8,11-13H,5-6,9-10,14H2,2-3H3,(H,27,33)(H,31,32)(H,28,29,34)
InChIKeyJCHIKWLBSFRUTJ-UHFFFAOYSA-N
XLogP2.91
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Plevitrexed
CID 135430970
Osi-7904
CID 135403832
N-(4-(((3,4-Dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl)-2-propyn-1-ylamino)benzoyl)-L-glutamic acid
CID 135400203
Bgc-638
CID 135565011
(S)-2-{2-Fluoro-4-[(3-methyl-1-oxo-1,2-dihydro-benzo[f]quinazolin-9-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 135430807
(S)-2-{4-[Methyl-(3-methyl-1-oxo-1,2-dihydro-benzo[f]quinazolin-9-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 135469124
(2R)-2-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]butanoyl]-methylamino]pentanedioic acid
CID 135501213
2-(4-Carboxy-4-{4-[(2-methyl-4-oxo-4,6,7,8-tetrahydro-3H-cyclopenta[g]quinazolin-6-yl)-prop-2-ynyl-amino]-benzoylamino}-butyrylamino)-pentanedioic acid
CID 135506405
(S)-2-{4-[(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quinazolin-9-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 135545871
GW1843
CID 135814155
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
CID 135998836
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
CID 135998840

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid?
The IUPAC name of 4-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid (CID 142978090) is 4-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid is C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NCCCC(=O)O)c(F)c1.
What is the InChIKey of 4-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid?
The InChIKey is JCHIKWLBSFRUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O4/c1-4-10-30(14-17-12-20-22(11-15(17)2)28-16(3)29-25(20)34)18-7-8-19(21(26)13-18)24(33)27-9-5-6-23(31)32/h1,7-8,11-13H,5-6,9-10,14H2,2-3H3,(H,27,33)(H,31,32)(H,28,29,34).
What are the key properties of 4-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid?
4-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid has a molecular weight of 464.50 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid is sourced from PubChem (CID 142978090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).