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

C30H34F6N6O4 — CID 87891132

IUPACethyl (2R,4S)-4-[[4-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2nc(N)c(C(C)CO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C30H34F6N6O4/c1-5-19-13-21(25-22(7-8-23(40-25)45-4)42(19)28(44)46-6-2)39-27-38-20(24(15(3)14-43)26(37)41-27)11-16-9-17(29(31,32)33)12-18(10-16)30(34,35)36/h7-10,12,15,19,21,43H,5-6,11,13-14H2,1-4H3,(H3,37,38,39,41)/t15?,19-,21+/m1/s1
InChIKeyWVBLXFBHWVMWIM-LIRQYPNKSA-N
MW656.63 g/mol
LogP6.49
Rot. Bonds9

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

ethyl (2R,4S)-4-[[4-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 87891132) has the molecular formula C30H34F6N6O4 and a molecular weight of 656.63 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[4-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[4-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID87891132
Molecular FormulaC30H34F6N6O4
Molecular Weight656.63 g/mol
Exact Mass656.25
IUPAC Nameethyl (2R,4S)-4-[[4-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2nc(N)c(C(C)CO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C30H34F6N6O4/c1-5-19-13-21(25-22(7-8-23(40-25)45-4)42(19)28(44)46-6-2)39-27-38-20(24(15(3)14-43)26(37)41-27)11-16-9-17(29(31,32)33)12-18(10-16)30(34,35)36/h7-10,12,15,19,21,43H,5-6,11,13-14H2,1-4H3,(H3,37,38,39,41)/t15?,19-,21+/m1/s1
InChIKeyWVBLXFBHWVMWIM-LIRQYPNKSA-N
XLogP6.49
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.63
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl (2R,4S)-4-[[4-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-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)-4-[[4-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[4-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 87891132) is ethyl (2R,4S)-4-[[4-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[4-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[4-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2nc(N)c(C(C)CO)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)-4-[[4-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is WVBLXFBHWVMWIM-LIRQYPNKSA-N. The full InChI is InChI=1S/C30H34F6N6O4/c1-5-19-13-21(25-22(7-8-23(40-25)45-4)42(19)28(44)46-6-2)39-27-38-20(24(15(3)14-43)26(37)41-27)11-16-9-17(29(31,32)33)12-18(10-16)30(34,35)36/h7-10,12,15,19,21,43H,5-6,11,13-14H2,1-4H3,(H3,37,38,39,41)/t15?,19-,21+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[4-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
ethyl (2R,4S)-4-[[4-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 656.63 g/mol, XLogP of 6.49, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[4-amino-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1-hydroxypropan-2-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 87891132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).