N-[3-[2-(cyclopropylamino)quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide

C26H22F2N6O2 — CID 67186830

IUPACN-[3-[2-(cyclopropylamino)quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
SMILESO=C(NCC=Cc1ccc2nc(NC3CC3)ncc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C26H22F2N6O2/c27-21-7-3-17(11-22(21)28)14-34-15-29-13-20(25(34)36)24(35)30-9-1-2-16-4-8-23-18(10-16)12-31-26(33-23)32-19-5-6-19/h1-4,7-8,10-13,15,19H,5-6,9,14H2,(H,30,35)(H,31,32,33)
InChIKeyOWUQOBQHTYIQOC-UHFFFAOYSA-N
MW488.50 g/mol
LogP3.53
Rot. Bonds8

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

N-[3-[2-(cyclopropylamino)quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67186830) has the molecular formula C26H22F2N6O2 and a molecular weight of 488.50 g/mol. Its IUPAC name is N-[3-[2-(cyclopropylamino)quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(cyclopropylamino)quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
PubChem CID67186830
Molecular FormulaC26H22F2N6O2
Molecular Weight488.50 g/mol
Exact Mass488.18
IUPAC NameN-[3-[2-(cyclopropylamino)quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
SMILESO=C(NCC=Cc1ccc2nc(NC3CC3)ncc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C26H22F2N6O2/c27-21-7-3-17(11-22(21)28)14-34-15-29-13-20(25(34)36)24(35)30-9-1-2-16-4-8-23-18(10-16)12-31-26(33-23)32-19-5-6-19/h1-4,7-8,10-13,15,19H,5-6,9,14H2,(H,30,35)(H,31,32,33)
InChIKeyOWUQOBQHTYIQOC-UHFFFAOYSA-N
XLogP3.53
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(cyclopropylamino)quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of N-[3-[2-(cyclopropylamino)quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide (CID 67186830) is N-[3-[2-(cyclopropylamino)quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[2-(cyclopropylamino)quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[2-(cyclopropylamino)quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide is O=C(NCC=Cc1ccc2nc(NC3CC3)ncc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of N-[3-[2-(cyclopropylamino)quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is OWUQOBQHTYIQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O2/c27-21-7-3-17(11-22(21)28)14-34-15-29-13-20(25(34)36)24(35)30-9-1-2-16-4-8-23-18(10-16)12-31-26(33-23)32-19-5-6-19/h1-4,7-8,10-13,15,19H,5-6,9,14H2,(H,30,35)(H,31,32,33).
What are the key properties of N-[3-[2-(cyclopropylamino)quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
N-[3-[2-(cyclopropylamino)quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 488.50 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(cyclopropylamino)quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67186830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).