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

C26H25FN4O6 — CID 135485653

IUPAC(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanedioic acid
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIInChI=1S/C26H25FN4O6/c1-4-9-31(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)35)17-5-6-18(20(27)12-17)24(34)30-21(26(36)37)7-8-23(32)33/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,34)(H,32,33)(H,36,37)(H,28,29,35)/t21-/m0/s1
InChIKeyHJSKHBHZEYJWNS-NRFANRHFSA-N
MW508.51 g/mol
LogP2.37
Rot. Bonds10

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

(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanedioic acid (PubChem CID 135485653) has the molecular formula C26H25FN4O6 and a molecular weight of 508.51 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanedioic acid
PubChem CID135485653
Molecular FormulaC26H25FN4O6
Molecular Weight508.51 g/mol
Exact Mass508.18
IUPAC Name(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanedioic acid
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIInChI=1S/C26H25FN4O6/c1-4-9-31(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)35)17-5-6-18(20(27)12-17)24(34)30-21(26(36)37)7-8-23(32)33/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,34)(H,32,33)(H,36,37)(H,28,29,35)/t21-/m0/s1
InChIKeyHJSKHBHZEYJWNS-NRFANRHFSA-N
XLogP2.37
TPSA152.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Plevitrexed
CID 135430970
CB 3717
CID 135402053
Osi-7904
CID 135403832
Bgc 945
CID 135487419
N-(4-(((3,4-Dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl)-2-propyn-1-ylamino)benzoyl)-L-glutamic acid
CID 135400203
2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid
CID 135456000
Dideazafolate
CID 135517463
Bgc-638
CID 135565011
10-Propargyl-5,8-dideazafolic acid
CID 135438608
10-Formyl-5,8-dideazafolate
CID 135566959
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanedioic acid (CID 135485653) is (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanedioic acid is C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1.
What is the InChIKey of (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanedioic acid?
The InChIKey is HJSKHBHZEYJWNS-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25FN4O6/c1-4-9-31(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)35)17-5-6-18(20(27)12-17)24(34)30-21(26(36)37)7-8-23(32)33/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,34)(H,32,33)(H,36,37)(H,28,29,35)/t21-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanedioic acid has a molecular weight of 508.51 g/mol, XLogP of 2.37, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135485653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).