(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoic acid

C31H38N6O4 — CID 58149606

IUPAC(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoic acid
SMILESCCc1c(NC[C@H](CC(=O)c2ccc(OC)cc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C31H38N6O4/c1-3-25-29(33-18-23(31(39)40)17-27(38)21-6-9-24(41-2)10-7-21)34-19-35-30(25)37-15-12-20(13-16-37)26-11-8-22-5-4-14-32-28(22)36-26/h6-11,19-20,23H,3-5,12-18H2,1-2H3,(H,32,36)(H,39,40)(H,33,34,35)/t23-/m0/s1
InChIKeyCNXISBWWVWYGCW-QHCPKHFHSA-N
MW558.68 g/mol
LogP4.57
Rot. Bonds11

About (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoic acid

(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoic acid (PubChem CID 58149606) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoic acid
PubChem CID58149606
Molecular FormulaC31H38N6O4
Molecular Weight558.68 g/mol
Exact Mass558.30
IUPAC Name(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoic acid
SMILESCCc1c(NC[C@H](CC(=O)c2ccc(OC)cc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C31H38N6O4/c1-3-25-29(33-18-23(31(39)40)17-27(38)21-6-9-24(41-2)10-7-21)34-19-35-30(25)37-15-12-20(13-16-37)26-11-8-22-5-4-14-32-28(22)36-26/h6-11,19-20,23H,3-5,12-18H2,1-2H3,(H,32,36)(H,39,40)(H,33,34,35)/t23-/m0/s1
InChIKeyCNXISBWWVWYGCW-QHCPKHFHSA-N
XLogP4.57
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

[1-[2-(Cyclopropylamino)-5-morpholin-4-ylpyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155514894
[1-[2-(Cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155553228
4-(3-Methoxyphenyl)-2-{[(pyridin-3-yl)methyl]amino}pyrimidine-5-carboxylic acid
CID 91915954
4-(3-Methoxyphenyl)-2-{[(pyridin-4-YL)methyl]amino}pyrimidine-5-carboxylic acid
CID 91905885
(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 58149630
3-(4-Methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 70158474
(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 91342131
(2S)-5-(3,4-dimethoxyphenyl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxopentanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 91601643
3-(3-Fluoro-4-methoxyphenyl)-4-[1-[3-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-4-yl]butanoic acid
CID 141623606
(2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxybenzoyl)amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157338135
(2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 160777484
4-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 40776987

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoic acid (CID 58149606) is (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoic acid is CCc1c(NC[C@H](CC(=O)c2ccc(OC)cc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoic acid?
The InChIKey is CNXISBWWVWYGCW-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-3-25-29(33-18-23(31(39)40)17-27(38)21-6-9-24(41-2)10-7-21)34-19-35-30(25)37-15-12-20(13-16-37)26-11-8-22-5-4-14-32-28(22)36-26/h6-11,19-20,23H,3-5,12-18H2,1-2H3,(H,32,36)(H,39,40)(H,33,34,35)/t23-/m0/s1.
What are the key properties of (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoic acid?
(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoic acid has a molecular weight of 558.68 g/mol, XLogP of 4.57, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 58149606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).