(2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid

C24H23ClN6O5 — CID 134817156

IUPAC(2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
SMILESC#CCN(Cc1ccc2nc(N)nc(N)c2c1Cl)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C24H23ClN6O5/c1-2-11-31(12-14-5-8-16-19(20(14)25)21(26)30-24(27)29-16)15-6-3-13(4-7-15)22(34)28-17(23(35)36)9-10-18(32)33/h1,3-8,17H,9-12H2,(H,28,34)(H,32,33)(H,35,36)(H4,26,27,29,30)/t17-/m0/s1
InChIKeyADGZAEJDAFLTES-KRWDZBQOSA-N
MW510.94 g/mol
LogP2.14
Rot. Bonds10

About (2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid (PubChem CID 134817156) has the molecular formula C24H23ClN6O5 and a molecular weight of 510.94 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
PubChem CID134817156
Molecular FormulaC24H23ClN6O5
Molecular Weight510.94 g/mol
Exact Mass510.14
IUPAC Name(2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
SMILESC#CCN(Cc1ccc2nc(N)nc(N)c2c1Cl)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C24H23ClN6O5/c1-2-11-31(12-14-5-8-16-19(20(14)25)21(26)30-24(27)29-16)15-6-3-13(4-7-15)22(34)28-17(23(35)36)9-10-18(32)33/h1,3-8,17H,9-12H2,(H,28,34)(H,32,33)(H,35,36)(H4,26,27,29,30)/t17-/m0/s1
InChIKeyADGZAEJDAFLTES-KRWDZBQOSA-N
XLogP2.14
TPSA184.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.94
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
CID 139621876
(2S)-2-[[4-[[4-chloro-2-(fluoromethyl)quinolin-6-yl]methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
CID 14991341
(2S)-2-[[4-[(2,4-dimethylquinolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
CID 14991332
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic acid
CID 21144557
(2S)-2-[[4-[(2-ethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
CID 135722138
5-ethoxy-2-[[4-[ethyl(prop-2-ynyl)amino]benzoyl]amino]-5-oxopentanoic acid
CID 118527092
(2S)-2-[[5-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]pentanedioic acid
CID 88613170
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
(2S)-2-[[4-[1-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-5-yn-3-yl]benzoyl]amino]pentanedioic acid
CID 54117554
(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-propylamino]benzoyl]amino]pentanedioic acid
CID 67756759
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid (CID 134817156) is (2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid is C#CCN(Cc1ccc2nc(N)nc(N)c2c1Cl)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is ADGZAEJDAFLTES-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23ClN6O5/c1-2-11-31(12-14-5-8-16-19(20(14)25)21(26)30-24(27)29-16)15-6-3-13(4-7-15)22(34)28-17(23(35)36)9-10-18(32)33/h1,3-8,17H,9-12H2,(H,28,34)(H,32,33)(H,35,36)(H4,26,27,29,30)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 510.94 g/mol, XLogP of 2.14, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 134817156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).