(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

C35H39F6N7O6 — CID 160777484

IUPAC(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
SMILESCCc1c(NC[C@H](NC(=O)Cc2ccc(OC)cc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C31H39N7O4.C4F6O2/c1-3-24-29(33-18-26(31(40)41)36-27(39)17-20-6-9-23(42-2)10-7-20)34-19-35-30(24)38-15-12-21(13-16-38)25-11-8-22-5-4-14-32-28(22)37-25;5-3(6,7)1(11)2(12)4(8,9)10/h6-11,19,21,26H,3-5,12-18H2,1-2H3,(H,32,37)(H,36,39)(H,40,41)(H,33,34,35);/t26-;/m0./s1
InChIKeySADGXNIJRZTHHQ-SNYZSRNZSA-N
MW767.73 g/mol
LogP4.66
Rot. Bonds12

About (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

(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 (PubChem CID 160777484) has the molecular formula C35H39F6N7O6 and a molecular weight of 767.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160777484
Molecular FormulaC35H39F6N7O6
Molecular Weight767.73 g/mol
Exact Mass767.29
IUPAC Name(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
SMILESCCc1c(NC[C@H](NC(=O)Cc2ccc(OC)cc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C31H39N7O4.C4F6O2/c1-3-24-29(33-18-26(31(40)41)36-27(39)17-20-6-9-23(42-2)10-7-20)34-19-35-30(24)38-15-12-21(13-16-38)25-11-8-22-5-4-14-32-28(22)37-25;5-3(6,7)1(11)2(12)4(8,9)10/h6-11,19,21,26H,3-5,12-18H2,1-2H3,(H,32,37)(H,36,39)(H,40,41)(H,33,34,35);/t26-;/m0./s1
InChIKeySADGXNIJRZTHHQ-SNYZSRNZSA-N
XLogP4.66
TPSA175.74 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.73
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

7-Benzyl-5-[(4-methoxyphenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24891846
7-Ethyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24891850
7-Benzyl-5-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24891878
5-[(4-Methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24891882
5-[(4-Methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24892513
(2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527768
(2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527911
5-[(4-Methoxyphenyl)methyl]-7-methyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 51358939
(2S)-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
CID 139463608
(2S)-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
CID 139464573
(2S)-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
CID 139464728
5-[(4-Methoxyphenyl)methyl]-7-(2-methylpropyl)-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24891852

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1c(NC[C@H](NC(=O)Cc2ccc(OC)cc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is SADGXNIJRZTHHQ-SNYZSRNZSA-N. The full InChI is InChI=1S/C31H39N7O4.C4F6O2/c1-3-24-29(33-18-26(31(40)41)36-27(39)17-20-6-9-23(42-2)10-7-20)34-19-35-30(24)38-15-12-21(13-16-38)25-11-8-22-5-4-14-32-28(22)37-25;5-3(6,7)1(11)2(12)4(8,9)10/h6-11,19,21,26H,3-5,12-18H2,1-2H3,(H,32,37)(H,36,39)(H,40,41)(H,33,34,35);/t26-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 767.73 g/mol, XLogP of 4.66, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160777484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).