2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-methylbenzamide

C27H23F2N5O2 — CID 46701695

IUPAC2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-methylbenzamide
SMILESCCN(C)C(=O)c1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C27H23F2N5O2/c1-3-33(2)25(35)19-12-22(29)21(28)11-18(19)15-8-9-23-20(10-15)24(32-27(30)31-23)26(36)34-13-16-6-4-5-7-17(16)14-34/h4-12H,3,13-14H2,1-2H3,(H2,30,31,32)
InChIKeyYDWRVPKHVJDOAO-UHFFFAOYSA-N
MW487.51 g/mol
LogP4.41
Rot. Bonds4

About 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-methylbenzamide

2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-methylbenzamide (PubChem CID 46701695) has the molecular formula C27H23F2N5O2 and a molecular weight of 487.51 g/mol. Its IUPAC name is 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-methylbenzamide
PubChem CID46701695
Molecular FormulaC27H23F2N5O2
Molecular Weight487.51 g/mol
Exact Mass487.18
IUPAC Name2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-methylbenzamide
SMILESCCN(C)C(=O)c1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C27H23F2N5O2/c1-3-33(2)25(35)19-12-22(29)21(28)11-18(19)15-8-9-23-20(10-15)24(32-27(30)31-23)26(36)34-13-16-6-4-5-7-17(16)14-34/h4-12H,3,13-14H2,1-2H3,(H2,30,31,32)
InChIKeyYDWRVPKHVJDOAO-UHFFFAOYSA-N
XLogP4.41
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-methylbenzamide?
The IUPAC name of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-methylbenzamide (CID 46701695) is 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-methylbenzamide.
What is the SMILES notation for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-methylbenzamide?
The canonical SMILES for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-methylbenzamide is CCN(C)C(=O)c1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.
What is the InChIKey of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-methylbenzamide?
The InChIKey is YDWRVPKHVJDOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O2/c1-3-33(2)25(35)19-12-22(29)21(28)11-18(19)15-8-9-23-20(10-15)24(32-27(30)31-23)26(36)34-13-16-6-4-5-7-17(16)14-34/h4-12H,3,13-14H2,1-2H3,(H2,30,31,32).
What are the key properties of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-methylbenzamide?
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-methylbenzamide has a molecular weight of 487.51 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-methylbenzamide is sourced from PubChem (CID 46701695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).