1-[4-[[2-[ethyl(propyl)amino]-5-(6-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one

C31H34F2N6O2 — CID 123721356

IUPAC1-[4-[[2-[ethyl(propyl)amino]-5-(6-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one
SMILESCCCN(CC)c1cc(Nc2c(C)c(N3CCCCC3=O)nc3cc(F)cc(F)c23)c(-c2ccc(OC)nc2)cn1
InChIInChI=1S/C31H34F2N6O2/c1-5-12-38(6-2)26-16-24(22(18-34-26)20-10-11-27(41-4)35-17-20)36-30-19(3)31(39-13-8-7-9-28(39)40)37-25-15-21(32)14-23(33)29(25)30/h10-11,14-18H,5-9,12-13H2,1-4H3,(H,34,36,37)
InChIKeyQEHXOJDAHRDNTO-UHFFFAOYSA-N
MW560.65 g/mol
LogP6.78
Rot. Bonds9

About 1-[4-[[2-[ethyl(propyl)amino]-5-(6-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one

1-[4-[[2-[ethyl(propyl)amino]-5-(6-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one (PubChem CID 123721356) has the molecular formula C31H34F2N6O2 and a molecular weight of 560.65 g/mol. Its IUPAC name is 1-[4-[[2-[ethyl(propyl)amino]-5-(6-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[4-[[2-[ethyl(propyl)amino]-5-(6-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one
PubChem CID123721356
Molecular FormulaC31H34F2N6O2
Molecular Weight560.65 g/mol
Exact Mass560.27
IUPAC Name1-[4-[[2-[ethyl(propyl)amino]-5-(6-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one
SMILESCCCN(CC)c1cc(Nc2c(C)c(N3CCCCC3=O)nc3cc(F)cc(F)c23)c(-c2ccc(OC)nc2)cn1
InChIInChI=1S/C31H34F2N6O2/c1-5-12-38(6-2)26-16-24(22(18-34-26)20-10-11-27(41-4)35-17-20)36-30-19(3)31(39-13-8-7-9-28(39)40)37-25-15-21(32)14-23(33)29(25)30/h10-11,14-18H,5-9,12-13H2,1-4H3,(H,34,36,37)
InChIKeyQEHXOJDAHRDNTO-UHFFFAOYSA-N
XLogP6.78
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[2-[ethyl(propyl)amino]-5-(6-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one with MolForge

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Related Compounds

Pf-07258669
CID 164889476
1-(7-Methoxyquinolin-4-yl)-3-[6-(trifluoromethyl)pyridin-2-yl]urea
CID 49830684
(3R)-3-(6-methoxy-3-pyridinyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 42607047
(2S)-2-[6-(difluoromethoxy)-3-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
CID 166585467
N-[2-amino-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]-2,2,2-trifluoroacetamide
CID 5329002
1,6-Naphthyridine 16
CID 5330126
(S)-3-(6-Methoxy-pyridin-3-yl)-3-{methyl-[5-(3-phenyl-5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-pentanoyl]-amino}-propionic acid methyl ester
CID 44266208
(4-(2-Fluorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl)(4-(quinolin-3-yl)piperazin-1-yl)methanone
CID 54580295
2-methoxy-5-[4-[[(3S)-1-(pyridine-3-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile
CID 155533050
methyl N-[1-[2-[3-(2-methoxy-3-pyridinyl)phenyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 70643905
1-[4-[3-[6-(6-Methoxy-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone
CID 71548718
[3-[6-[6-Methoxy-5-(trifluoromethyl)pyridin-3-yl]quinazolin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 89517065

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[ethyl(propyl)amino]-5-(6-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one?
The IUPAC name of 1-[4-[[2-[ethyl(propyl)amino]-5-(6-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one (CID 123721356) is 1-[4-[[2-[ethyl(propyl)amino]-5-(6-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one.
What is the SMILES notation for 1-[4-[[2-[ethyl(propyl)amino]-5-(6-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one?
The canonical SMILES for 1-[4-[[2-[ethyl(propyl)amino]-5-(6-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one is CCCN(CC)c1cc(Nc2c(C)c(N3CCCCC3=O)nc3cc(F)cc(F)c23)c(-c2ccc(OC)nc2)cn1.
What is the InChIKey of 1-[4-[[2-[ethyl(propyl)amino]-5-(6-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one?
The InChIKey is QEHXOJDAHRDNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O2/c1-5-12-38(6-2)26-16-24(22(18-34-26)20-10-11-27(41-4)35-17-20)36-30-19(3)31(39-13-8-7-9-28(39)40)37-25-15-21(32)14-23(33)29(25)30/h10-11,14-18H,5-9,12-13H2,1-4H3,(H,34,36,37).
What are the key properties of 1-[4-[[2-[ethyl(propyl)amino]-5-(6-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one?
1-[4-[[2-[ethyl(propyl)amino]-5-(6-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one has a molecular weight of 560.65 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[ethyl(propyl)amino]-5-(6-methoxy-3-pyridinyl)-4-pyridinyl]amino]-5,7-difluoro-3-methylquinolin-2-yl]piperidin-2-one is sourced from PubChem (CID 123721356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).