1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(2-pyridin-2-ylethylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide

C30H23F2N7O2 — CID 67476296

IUPAC1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(2-pyridin-2-ylethylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide
SMILESO=C(NCC#Cc1ccc2ncnc(NCCc3ccccn3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C30H23F2N7O2/c31-25-8-6-21(15-26(25)32)17-39-19-33-16-24(30(39)41)29(40)36-12-3-4-20-7-9-27-23(14-20)28(38-18-37-27)35-13-10-22-5-1-2-11-34-22/h1-2,5-9,11,14-16,18-19H,10,12-13,17H2,(H,36,40)(H,35,37,38)
InChIKeyHEPVYCHETVRVCC-UHFFFAOYSA-N
MW551.56 g/mol
LogP3.34
Rot. Bonds8

About 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(2-pyridin-2-ylethylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(2-pyridin-2-ylethylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide (PubChem CID 67476296) has the molecular formula C30H23F2N7O2 and a molecular weight of 551.56 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(2-pyridin-2-ylethylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(2-pyridin-2-ylethylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide
PubChem CID67476296
Molecular FormulaC30H23F2N7O2
Molecular Weight551.56 g/mol
Exact Mass551.19
IUPAC Name1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(2-pyridin-2-ylethylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide
SMILESO=C(NCC#Cc1ccc2ncnc(NCCc3ccccn3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C30H23F2N7O2/c31-25-8-6-21(15-26(25)32)17-39-19-33-16-24(30(39)41)29(40)36-12-3-4-20-7-9-27-23(14-20)28(38-18-37-27)35-13-10-22-5-1-2-11-34-22/h1-2,5-9,11,14-16,18-19H,10,12-13,17H2,(H,36,40)(H,35,37,38)
InChIKeyHEPVYCHETVRVCC-UHFFFAOYSA-N
XLogP3.34
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(2-pyridin-2-ylethylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(2-pyridin-2-ylethylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide (CID 67476296) is 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(2-pyridin-2-ylethylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(2-pyridin-2-ylethylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(2-pyridin-2-ylethylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide is O=C(NCC#Cc1ccc2ncnc(NCCc3ccccn3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(2-pyridin-2-ylethylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide?
The InChIKey is HEPVYCHETVRVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N7O2/c31-25-8-6-21(15-26(25)32)17-39-19-33-16-24(30(39)41)29(40)36-12-3-4-20-7-9-27-23(14-20)28(38-18-37-27)35-13-10-22-5-1-2-11-34-22/h1-2,5-9,11,14-16,18-19H,10,12-13,17H2,(H,36,40)(H,35,37,38).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(2-pyridin-2-ylethylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(2-pyridin-2-ylethylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide has a molecular weight of 551.56 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(2-pyridin-2-ylethylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 67476296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).