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

C30H28F2N6O2 — CID 67476218

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1
InChIInChI=1S/C30H28F2N6O2/c1-37-11-8-23(9-12-37)36-24-15-22-13-20(5-7-28(22)35-16-24)3-2-10-34-29(39)25-17-33-19-38(30(25)40)18-21-4-6-26(31)27(32)14-21/h4-7,13-17,19,23,36H,8-12,18H2,1H3,(H,34,39)
InChIKeyDJJLWSCEIMOMSV-UHFFFAOYSA-N
MW542.59 g/mol
LogP3.41
Rot. Bonds6

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

1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67476218) has the molecular formula C30H28F2N6O2 and a molecular weight of 542.59 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
PubChem CID67476218
Molecular FormulaC30H28F2N6O2
Molecular Weight542.59 g/mol
Exact Mass542.22
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1
InChIInChI=1S/C30H28F2N6O2/c1-37-11-8-23(9-12-37)36-24-15-22-13-20(5-7-28(22)35-16-24)3-2-10-34-29(39)25-17-33-19-38(30(25)40)18-21-4-6-26(31)27(32)14-21/h4-7,13-17,19,23,36H,8-12,18H2,1H3,(H,34,39)
InChIKeyDJJLWSCEIMOMSV-UHFFFAOYSA-N
XLogP3.41
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-Methylpiperazin-1-Yl)-5-(Quinolin-3-Yl)phenyl]-6-Oxo-4-(Trifluoromethyl)-1,6-Dihydropyridine-3-Carboxamide
CID 76871930
(R)-N-(6-(3-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-3-oxoprop-1-enyl)quinolin-7-yl)acetamide
CID 10072252
2-[2-[(7-Fluoro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 154632925
6-(3-Fluoro-4-pyridinyl)-2-[2-[(6-fluoro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]-3-methylpyrimidin-4-one
CID 154632949
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[3-[(1-ethylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
CID 53492733
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-(2-methyl-1-propan-2-ylimidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-2-oxopyridine-3-carboxamide
CID 54675186
1-[(3,4-difluorophenyl)methyl]-N-[3-(3H-imidazo[4,5-c]quinolin-8-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
CID 68211304
US8895581, III-31
CID 68211543
N-(6-(3-(3-(4-fluorobenzyl)-3,8-diaza-bicyclo[3.2.1]octan-8-yl)-3-oxoprop-1-enyl)quinolin-7-yl)acetamide
CID 44405212
3-[4-[4-(2-Fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride
CID 90664811
2-[4-[9-(4-Aminophenyl)-8-fluoro-2-oxopyrazino[2,3-c]quinolin-1-yl]piperidin-1-yl]acetonitrile
CID 137636943
1-(4-fluorophenyl)-N-(3-(4-methylpiperazin-1-yl)quinolin-5-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 50997275

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (CID 67476218) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is CN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is DJJLWSCEIMOMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O2/c1-37-11-8-23(9-12-37)36-24-15-22-13-20(5-7-28(22)35-16-24)3-2-10-34-29(39)25-17-33-19-38(30(25)40)18-21-4-6-26(31)27(32)14-21/h4-7,13-17,19,23,36H,8-12,18H2,1H3,(H,34,39).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 542.59 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[(1-methylpiperidin-4-yl)amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67476218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).