N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide

C29H20F2N6O2 — CID 44621953

IUPACN-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
SMILESO=C(NCC#Cc1ccc2nc(Nc3ccccc3)ncc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C29H20F2N6O2/c30-24-10-8-20(14-25(24)31)17-37-18-32-16-23(28(37)39)27(38)33-12-4-5-19-9-11-26-21(13-19)15-34-29(36-26)35-22-6-2-1-3-7-22/h1-3,6-11,13-16,18H,12,17H2,(H,33,38)(H,34,35,36)
InChIKeyWYYHEOGSTMOAPL-UHFFFAOYSA-N
MW522.52 g/mol
LogP4.04
Rot. Bonds6

About N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide

N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 44621953) has the molecular formula C29H20F2N6O2 and a molecular weight of 522.52 g/mol. Its IUPAC name is N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
PubChem CID44621953
Molecular FormulaC29H20F2N6O2
Molecular Weight522.52 g/mol
Exact Mass522.16
IUPAC NameN-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
SMILESO=C(NCC#Cc1ccc2nc(Nc3ccccc3)ncc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C29H20F2N6O2/c30-24-10-8-20(14-25(24)31)17-37-18-32-16-23(28(37)39)27(38)33-12-4-5-19-9-11-26-21(13-19)15-34-29(36-26)35-22-6-2-1-3-7-22/h1-3,6-11,13-16,18H,12,17H2,(H,33,38)(H,34,35,36)
InChIKeyWYYHEOGSTMOAPL-UHFFFAOYSA-N
XLogP4.04
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide (CID 44621953) is N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide is O=C(NCC#Cc1ccc2nc(Nc3ccccc3)ncc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is WYYHEOGSTMOAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F2N6O2/c30-24-10-8-20(14-25(24)31)17-37-18-32-16-23(28(37)39)27(38)33-12-4-5-19-9-11-26-21(13-19)15-34-29(36-26)35-22-6-2-1-3-7-22/h1-3,6-11,13-16,18H,12,17H2,(H,33,38)(H,34,35,36).
What are the key properties of N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 522.52 g/mol, XLogP of 4.04, 6 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-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 44621953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).