tert-butyl (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-fluoroanilino)-4-oxobutanoate

C34H44FN7O3 — CID 58149590

IUPACtert-butyl (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-fluoroanilino)-4-oxobutanoate
SMILESCCc1c(NC[C@H](CC(=O)Nc2cccc(F)c2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C34H44FN7O3/c1-5-27-31(37-20-24(33(44)45-34(2,3)4)18-29(43)40-26-10-6-9-25(35)19-26)38-21-39-32(27)42-16-13-22(14-17-42)28-12-11-23-8-7-15-36-30(23)41-28/h6,9-12,19,21-22,24H,5,7-8,13-18,20H2,1-4H3,(H,36,41)(H,40,43)(H,37,38,39)/t24-/m0/s1
InChIKeyMTGZPJGPVIGGQX-DEOSSOPVSA-N
MW617.77 g/mol
LogP5.71
Rot. Bonds10

About tert-butyl (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-fluoroanilino)-4-oxobutanoate

tert-butyl (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-fluoroanilino)-4-oxobutanoate (PubChem CID 58149590) has the molecular formula C34H44FN7O3 and a molecular weight of 617.77 g/mol. Its IUPAC name is tert-butyl (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-fluoroanilino)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (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-fluoroanilino)-4-oxobutanoate
PubChem CID58149590
Molecular FormulaC34H44FN7O3
Molecular Weight617.77 g/mol
Exact Mass617.35
IUPAC Nametert-butyl (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-fluoroanilino)-4-oxobutanoate
SMILESCCc1c(NC[C@H](CC(=O)Nc2cccc(F)c2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C34H44FN7O3/c1-5-27-31(37-20-24(33(44)45-34(2,3)4)18-29(43)40-26-10-6-9-25(35)19-26)38-21-39-32(27)42-16-13-22(14-17-42)28-12-11-23-8-7-15-36-30(23)41-28/h6,9-12,19,21-22,24H,5,7-8,13-18,20H2,1-4H3,(H,36,41)(H,40,43)(H,37,38,39)/t24-/m0/s1
InChIKeyMTGZPJGPVIGGQX-DEOSSOPVSA-N
XLogP5.71
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (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-fluoroanilino)-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid
CID 139463625
(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid
CID 139463432
(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid
CID 139464176
(2S)-4-[[(2S)-2-fluoro-2-methoxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid
CID 168678880
N-(1-benzylpiperidin-4-yl)-1-[6-(4-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53005517
N-(1-benzylpiperidin-4-yl)-1-[6-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53005542
1-[4-[[5-fluoro-4-(7-phenyl-3,4-dihydro-2H-1,6-naphthyridin-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 11583155
Ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 21114372
Ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 21114376
Ethyl 1-[8-(2,6-difluorophenyl)-7-oxo-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 21114430
N-[6-[[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperidine-4-carboxamide
CID 53372596
N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperidine-4-carboxamide
CID 53372715

Frequently Asked Questions

What is the IUPAC name of tert-butyl (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-fluoroanilino)-4-oxobutanoate?
The IUPAC name of tert-butyl (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-fluoroanilino)-4-oxobutanoate (CID 58149590) is tert-butyl (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-fluoroanilino)-4-oxobutanoate.
What is the SMILES notation for tert-butyl (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-fluoroanilino)-4-oxobutanoate?
The canonical SMILES for tert-butyl (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-fluoroanilino)-4-oxobutanoate is CCc1c(NC[C@H](CC(=O)Nc2cccc(F)c2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of tert-butyl (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-fluoroanilino)-4-oxobutanoate?
The InChIKey is MTGZPJGPVIGGQX-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H44FN7O3/c1-5-27-31(37-20-24(33(44)45-34(2,3)4)18-29(43)40-26-10-6-9-25(35)19-26)38-21-39-32(27)42-16-13-22(14-17-42)28-12-11-23-8-7-15-36-30(23)41-28/h6,9-12,19,21-22,24H,5,7-8,13-18,20H2,1-4H3,(H,36,41)(H,40,43)(H,37,38,39)/t24-/m0/s1.
What are the key properties of tert-butyl (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-fluoroanilino)-4-oxobutanoate?
tert-butyl (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-fluoroanilino)-4-oxobutanoate has a molecular weight of 617.77 g/mol, XLogP of 5.71, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (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-fluoroanilino)-4-oxobutanoate is sourced from PubChem (CID 58149590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).