1-ethyl-3-(2-fluoro-5-methoxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one

C29H33FN6O2 — CID 118400035

IUPAC1-ethyl-3-(2-fluoro-5-methoxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one
SMILESCCn1c(=O)c(-c2cc(OC)ccc2F)cc2cnc(Nc3ccc(N(C)C4CCN(C)CC4)cn3)cc21
InChIInChI=1S/C29H33FN6O2/c1-5-36-26-16-28(33-27-9-6-21(18-32-27)35(3)20-10-12-34(2)13-11-20)31-17-19(26)14-24(29(36)37)23-15-22(38-4)7-8-25(23)30/h6-9,14-18,20H,5,10-13H2,1-4H3,(H,31,32,33)
InChIKeyUTMKNGZRVHXZHE-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.90
Rot. Bonds7

About 1-ethyl-3-(2-fluoro-5-methoxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one

1-ethyl-3-(2-fluoro-5-methoxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one (PubChem CID 118400035) has the molecular formula C29H33FN6O2 and a molecular weight of 516.62 g/mol. Its IUPAC name is 1-ethyl-3-(2-fluoro-5-methoxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name1-ethyl-3-(2-fluoro-5-methoxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one
PubChem CID118400035
Molecular FormulaC29H33FN6O2
Molecular Weight516.62 g/mol
Exact Mass516.26
IUPAC Name1-ethyl-3-(2-fluoro-5-methoxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one
SMILESCCn1c(=O)c(-c2cc(OC)ccc2F)cc2cnc(Nc3ccc(N(C)C4CCN(C)CC4)cn3)cc21
InChIInChI=1S/C29H33FN6O2/c1-5-36-26-16-28(33-27-9-6-21(18-32-27)35(3)20-10-12-34(2)13-11-20)31-17-19(26)14-24(29(36)37)23-15-22(38-4)7-8-25(23)30/h6-9,14-18,20H,5,10-13H2,1-4H3,(H,31,32,33)
InChIKeyUTMKNGZRVHXZHE-UHFFFAOYSA-N
XLogP4.90
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 11477988
1-(3,5-Dimethyl-4-methoxybenzoyl)-4-[3-[(1-methylethyl)amino]-2-pyridinyl]piperazine
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CID 122391194
[4-[4-(4-Fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone
CID 164617145
4-Methoxy-N-(5-phenylacetylamino-pyridin-2-yl)-benzamide
CID 1452908
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CID 10763976
N3-(4-Methoxybenzoyl)-N2-[1-(4-pyridyl)-piperidin-4-ylmethyl]-2,3-pyridinediamine
CID 9825165
(S)-4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-N-(4-methoxybenzyl)-2-methylpiperazine-1-carboxamide
CID 16662875
N-[(4-methoxyphenyl)methyl]-6-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexanamide
CID 71061750
23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
CID 156295550

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-fluoro-5-methoxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one?
The IUPAC name of 1-ethyl-3-(2-fluoro-5-methoxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one (CID 118400035) is 1-ethyl-3-(2-fluoro-5-methoxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one.
What is the SMILES notation for 1-ethyl-3-(2-fluoro-5-methoxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one?
The canonical SMILES for 1-ethyl-3-(2-fluoro-5-methoxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one is CCn1c(=O)c(-c2cc(OC)ccc2F)cc2cnc(Nc3ccc(N(C)C4CCN(C)CC4)cn3)cc21.
What is the InChIKey of 1-ethyl-3-(2-fluoro-5-methoxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one?
The InChIKey is UTMKNGZRVHXZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O2/c1-5-36-26-16-28(33-27-9-6-21(18-32-27)35(3)20-10-12-34(2)13-11-20)31-17-19(26)14-24(29(36)37)23-15-22(38-4)7-8-25(23)30/h6-9,14-18,20H,5,10-13H2,1-4H3,(H,31,32,33).
What are the key properties of 1-ethyl-3-(2-fluoro-5-methoxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one?
1-ethyl-3-(2-fluoro-5-methoxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one has a molecular weight of 516.62 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-fluoro-5-methoxyphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one is sourced from PubChem (CID 118400035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).