[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-pyrimidin-5-ylmethanone

C33H32F6N8O3 — CID 58808473

IUPAC[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-pyrimidin-5-ylmethanone
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c2nc(OC)ccc2N1C(=O)c1cncnc1
InChIInChI=1S/C33H32F6N8O3/c1-3-24-13-27(29-26(4-5-28(44-29)49-2)47(24)30(48)21-14-40-19-41-15-21)46(31-42-16-25(17-43-31)45-6-8-50-9-7-45)18-20-10-22(32(34,35)36)12-23(11-20)33(37,38)39/h4-5,10-12,14-17,19,24,27H,3,6-9,13,18H2,1-2H3/t24-,27+/m1/s1
InChIKeyCRXZQCWQGXENGA-SQHAQQRYSA-N
MW702.66 g/mol
LogP6.12
Rot. Bonds8

About [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-pyrimidin-5-ylmethanone

[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-pyrimidin-5-ylmethanone (PubChem CID 58808473) has the molecular formula C33H32F6N8O3 and a molecular weight of 702.66 g/mol. Its IUPAC name is [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-pyrimidin-5-ylmethanone
PubChem CID58808473
Molecular FormulaC33H32F6N8O3
Molecular Weight702.66 g/mol
Exact Mass702.25
IUPAC Name[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-pyrimidin-5-ylmethanone
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c2nc(OC)ccc2N1C(=O)c1cncnc1
InChIInChI=1S/C33H32F6N8O3/c1-3-24-13-27(29-26(4-5-28(44-29)49-2)47(24)30(48)21-14-40-19-41-15-21)46(31-42-16-25(17-43-31)45-6-8-50-9-7-45)18-20-10-22(32(34,35)36)12-23(11-20)33(37,38)39/h4-5,10-12,14-17,19,24,27H,3,6-9,13,18H2,1-2H3/t24-,27+/m1/s1
InChIKeyCRXZQCWQGXENGA-SQHAQQRYSA-N
XLogP6.12
TPSA109.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.66
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-pyrimidin-5-ylmethanone?
The IUPAC name of [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-pyrimidin-5-ylmethanone (CID 58808473) is [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-pyrimidin-5-ylmethanone.
What is the SMILES notation for [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-pyrimidin-5-ylmethanone?
The canonical SMILES for [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-pyrimidin-5-ylmethanone is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c2nc(OC)ccc2N1C(=O)c1cncnc1.
What is the InChIKey of [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-pyrimidin-5-ylmethanone?
The InChIKey is CRXZQCWQGXENGA-SQHAQQRYSA-N. The full InChI is InChI=1S/C33H32F6N8O3/c1-3-24-13-27(29-26(4-5-28(44-29)49-2)47(24)30(48)21-14-40-19-41-15-21)46(31-42-16-25(17-43-31)45-6-8-50-9-7-45)18-20-10-22(32(34,35)36)12-23(11-20)33(37,38)39/h4-5,10-12,14-17,19,24,27H,3,6-9,13,18H2,1-2H3/t24-,27+/m1/s1.
What are the key properties of [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-pyrimidin-5-ylmethanone?
[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-pyrimidin-5-ylmethanone has a molecular weight of 702.66 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-pyrimidin-5-ylmethanone is sourced from PubChem (CID 58808473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).