ethyl (2R,4S)-6-(aminomethyl)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C31H35F6N7O3 — CID 86610604

IUPACethyl (2R,4S)-6-(aminomethyl)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(CN)nc2[C@@H](Nc2ncc(N3CCOCC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C31H35F6N7O3/c1-3-22-15-24(27-25(6-5-21(16-38)40-27)44(22)29(45)47-4-2)42-28-39-17-26(43-7-9-46-10-8-43)23(41-28)13-18-11-19(30(32,33)34)14-20(12-18)31(35,36)37/h5-6,11-12,14,17,22,24H,3-4,7-10,13,15-16,38H2,1-2H3,(H,39,41,42)/t22-,24+/m1/s1
InChIKeyDJJVDHGCGBIOOU-VWNXMTODSA-N
MW667.66 g/mol
LogP6.09
Rot. Bonds8

About ethyl (2R,4S)-6-(aminomethyl)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

ethyl (2R,4S)-6-(aminomethyl)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 86610604) has the molecular formula C31H35F6N7O3 and a molecular weight of 667.66 g/mol. Its IUPAC name is ethyl (2R,4S)-6-(aminomethyl)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-6-(aminomethyl)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID86610604
Molecular FormulaC31H35F6N7O3
Molecular Weight667.66 g/mol
Exact Mass667.27
IUPAC Nameethyl (2R,4S)-6-(aminomethyl)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(CN)nc2[C@@H](Nc2ncc(N3CCOCC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C31H35F6N7O3/c1-3-22-15-24(27-25(6-5-21(16-38)40-27)44(22)29(45)47-4-2)42-28-39-17-26(43-7-9-46-10-8-43)23(41-28)13-18-11-19(30(32,33)34)14-20(12-18)31(35,36)37/h5-6,11-12,14,17,22,24H,3-4,7-10,13,15-16,38H2,1-2H3,(H,39,41,42)/t22-,24+/m1/s1
InChIKeyDJJVDHGCGBIOOU-VWNXMTODSA-N
XLogP6.09
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.66
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (2R,4S)-6-(aminomethyl)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-6-(aminomethyl)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-6-(aminomethyl)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 86610604) is ethyl (2R,4S)-6-(aminomethyl)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-6-(aminomethyl)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-6-(aminomethyl)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(CN)nc2[C@@H](Nc2ncc(N3CCOCC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-6-(aminomethyl)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is DJJVDHGCGBIOOU-VWNXMTODSA-N. The full InChI is InChI=1S/C31H35F6N7O3/c1-3-22-15-24(27-25(6-5-21(16-38)40-27)44(22)29(45)47-4-2)42-28-39-17-26(43-7-9-46-10-8-43)23(41-28)13-18-11-19(30(32,33)34)14-20(12-18)31(35,36)37/h5-6,11-12,14,17,22,24H,3-4,7-10,13,15-16,38H2,1-2H3,(H,39,41,42)/t22-,24+/m1/s1.
What are the key properties of ethyl (2R,4S)-6-(aminomethyl)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
ethyl (2R,4S)-6-(aminomethyl)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 667.66 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-6-(aminomethyl)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 86610604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).