4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide

C25H22FN5O2S — CID 135517500

IUPAC4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NCc2nccs2)c(F)c1
InChIInChI=1S/C25H22FN5O2S/c1-4-8-31(14-17-11-20-22(10-15(17)2)29-16(3)30-25(20)33)18-5-6-19(21(26)12-18)24(32)28-13-23-27-7-9-34-23/h1,5-7,9-12H,8,13-14H2,2-3H3,(H,28,32)(H,29,30,33)
InChIKeyAXHUAPLCCVARQP-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.71
Rot. Bonds7

About 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide

4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide (PubChem CID 135517500) has the molecular formula C25H22FN5O2S and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide
PubChem CID135517500
Molecular FormulaC25H22FN5O2S
Molecular Weight475.55 g/mol
Exact Mass475.15
IUPAC Name4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NCc2nccs2)c(F)c1
InChIInChI=1S/C25H22FN5O2S/c1-4-8-31(14-17-11-20-22(10-15(17)2)29-16(3)30-25(20)33)18-5-6-19(21(26)12-18)24(32)28-13-23-27-7-9-34-23/h1,5-7,9-12H,8,13-14H2,2-3H3,(H,28,32)(H,29,30,33)
InChIKeyAXHUAPLCCVARQP-UHFFFAOYSA-N
XLogP3.71
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide?
The IUPAC name of 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide (CID 135517500) is 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide?
The canonical SMILES for 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide is C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NCc2nccs2)c(F)c1.
What is the InChIKey of 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide?
The InChIKey is AXHUAPLCCVARQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2S/c1-4-8-31(14-17-11-20-22(10-15(17)2)29-16(3)30-25(20)33)18-5-6-19(21(26)12-18)24(32)28-13-23-27-7-9-34-23/h1,5-7,9-12H,8,13-14H2,2-3H3,(H,28,32)(H,29,30,33).
What are the key properties of 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide?
4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide has a molecular weight of 475.55 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluoro-N-(1,3-thiazol-2-ylmethyl)benzamide is sourced from PubChem (CID 135517500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).