N-[3-(2-anilinoquinazolin-6-yl)prop-2-enyl]-4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxamide

C29H22F2N6O2 — CID 67184897

IUPACN-[3-(2-anilinoquinazolin-6-yl)prop-2-enyl]-4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxamide
SMILESO=C(NCC=Cc1ccc2nc(Nc3ccccc3)ncc2c1)c1nccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C29H22F2N6O2/c30-23-10-8-20(16-24(23)31)18-37-14-13-32-26(28(37)39)27(38)33-12-4-5-19-9-11-25-21(15-19)17-34-29(36-25)35-22-6-2-1-3-7-22/h1-11,13-17H,12,18H2,(H,33,38)(H,34,35,36)
InChIKeyLTPAIAMSBDJIGP-UHFFFAOYSA-N
MW524.53 g/mol
LogP4.70
Rot. Bonds8

About N-[3-(2-anilinoquinazolin-6-yl)prop-2-enyl]-4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxamide

N-[3-(2-anilinoquinazolin-6-yl)prop-2-enyl]-4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxamide (PubChem CID 67184897) has the molecular formula C29H22F2N6O2 and a molecular weight of 524.53 g/mol. Its IUPAC name is N-[3-(2-anilinoquinazolin-6-yl)prop-2-enyl]-4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-anilinoquinazolin-6-yl)prop-2-enyl]-4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxamide
PubChem CID67184897
Molecular FormulaC29H22F2N6O2
Molecular Weight524.53 g/mol
Exact Mass524.18
IUPAC NameN-[3-(2-anilinoquinazolin-6-yl)prop-2-enyl]-4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxamide
SMILESO=C(NCC=Cc1ccc2nc(Nc3ccccc3)ncc2c1)c1nccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C29H22F2N6O2/c30-23-10-8-20(16-24(23)31)18-37-14-13-32-26(28(37)39)27(38)33-12-4-5-19-9-11-25-21(15-19)17-34-29(36-25)35-22-6-2-1-3-7-22/h1-11,13-17H,12,18H2,(H,33,38)(H,34,35,36)
InChIKeyLTPAIAMSBDJIGP-UHFFFAOYSA-N
XLogP4.70
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-anilinoquinazolin-6-yl)prop-2-enyl]-4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxamide?
The IUPAC name of N-[3-(2-anilinoquinazolin-6-yl)prop-2-enyl]-4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxamide (CID 67184897) is N-[3-(2-anilinoquinazolin-6-yl)prop-2-enyl]-4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxamide.
What is the SMILES notation for N-[3-(2-anilinoquinazolin-6-yl)prop-2-enyl]-4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxamide?
The canonical SMILES for N-[3-(2-anilinoquinazolin-6-yl)prop-2-enyl]-4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxamide is O=C(NCC=Cc1ccc2nc(Nc3ccccc3)ncc2c1)c1nccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of N-[3-(2-anilinoquinazolin-6-yl)prop-2-enyl]-4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxamide?
The InChIKey is LTPAIAMSBDJIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N6O2/c30-23-10-8-20(16-24(23)31)18-37-14-13-32-26(28(37)39)27(38)33-12-4-5-19-9-11-25-21(15-19)17-34-29(36-25)35-22-6-2-1-3-7-22/h1-11,13-17H,12,18H2,(H,33,38)(H,34,35,36).
What are the key properties of N-[3-(2-anilinoquinazolin-6-yl)prop-2-enyl]-4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxamide?
N-[3-(2-anilinoquinazolin-6-yl)prop-2-enyl]-4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxamide has a molecular weight of 524.53 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-anilinoquinazolin-6-yl)prop-2-enyl]-4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxamide is sourced from PubChem (CID 67184897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).