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

C27H21F2N5O2 — CID 67476254

IUPACN-[3-[4-(cyclopropylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
SMILESO=C(NCC#Cc1ccc2nccc(NC3CC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C27H21F2N5O2/c28-22-7-3-18(13-23(22)29)15-34-16-30-14-21(27(34)36)26(35)32-10-1-2-17-4-8-24-20(12-17)25(9-11-31-24)33-19-5-6-19/h3-4,7-9,11-14,16,19H,5-6,10,15H2,(H,31,33)(H,32,35)
InChIKeyRBIBABBWVOUJNR-UHFFFAOYSA-N
MW485.49 g/mol
LogP3.47
Rot. Bonds6

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

N-[3-[4-(cyclopropylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67476254) has the molecular formula C27H21F2N5O2 and a molecular weight of 485.49 g/mol. Its IUPAC name is N-[3-[4-(cyclopropylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(cyclopropylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
PubChem CID67476254
Molecular FormulaC27H21F2N5O2
Molecular Weight485.49 g/mol
Exact Mass485.17
IUPAC NameN-[3-[4-(cyclopropylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
SMILESO=C(NCC#Cc1ccc2nccc(NC3CC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C27H21F2N5O2/c28-22-7-3-18(13-23(22)29)15-34-16-30-14-21(27(34)36)26(35)32-10-1-2-17-4-8-24-20(12-17)25(9-11-31-24)33-19-5-6-19/h3-4,7-9,11-14,16,19H,5-6,10,15H2,(H,31,33)(H,32,35)
InChIKeyRBIBABBWVOUJNR-UHFFFAOYSA-N
XLogP3.47
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(cyclopropylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of N-[3-[4-(cyclopropylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide (CID 67476254) is N-[3-[4-(cyclopropylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[4-(cyclopropylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[4-(cyclopropylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide is O=C(NCC#Cc1ccc2nccc(NC3CC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of N-[3-[4-(cyclopropylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is RBIBABBWVOUJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O2/c28-22-7-3-18(13-23(22)29)15-34-16-30-14-21(27(34)36)26(35)32-10-1-2-17-4-8-24-20(12-17)25(9-11-31-24)33-19-5-6-19/h3-4,7-9,11-14,16,19H,5-6,10,15H2,(H,31,33)(H,32,35).
What are the key properties of N-[3-[4-(cyclopropylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
N-[3-[4-(cyclopropylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 485.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(cyclopropylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67476254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).