1-[(2R,4S)-4-[[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]-2-morpholin-4-ylethanone

C34H39F6N7O4 — CID 87546986

IUPAC1-[(2R,4S)-4-[[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]-2-morpholin-4-ylethanone
SMILESCC[C@@H]1C[C@H](Nc2ncc(N3CCOCC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(OC)ccc2N1C(=O)CN1CCOCC1
InChIInChI=1S/C34H39F6N7O4/c1-3-24-18-26(31-27(4-5-29(44-31)49-2)47(24)30(48)20-45-6-10-50-11-7-45)43-32-41-19-28(46-8-12-51-13-9-46)25(42-32)16-21-14-22(33(35,36)37)17-23(15-21)34(38,39)40/h4-5,14-15,17,19,24,26H,3,6-13,16,18,20H2,1-2H3,(H,41,42,43)/t24-,26+/m1/s1
InChIKeyGSASLKFDUKKQIS-RSXGOPAZSA-N
MW723.72 g/mol
LogP5.35
Rot. Bonds9

About 1-[(2R,4S)-4-[[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]-2-morpholin-4-ylethanone

1-[(2R,4S)-4-[[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]-2-morpholin-4-ylethanone (PubChem CID 87546986) has the molecular formula C34H39F6N7O4 and a molecular weight of 723.72 g/mol. Its IUPAC name is 1-[(2R,4S)-4-[[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]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[(2R,4S)-4-[[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]-2-morpholin-4-ylethanone
PubChem CID87546986
Molecular FormulaC34H39F6N7O4
Molecular Weight723.72 g/mol
Exact Mass723.30
IUPAC Name1-[(2R,4S)-4-[[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]-2-morpholin-4-ylethanone
SMILESCC[C@@H]1C[C@H](Nc2ncc(N3CCOCC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(OC)ccc2N1C(=O)CN1CCOCC1
InChIInChI=1S/C34H39F6N7O4/c1-3-24-18-26(31-27(4-5-29(44-31)49-2)47(24)30(48)20-45-6-10-50-11-7-45)43-32-41-19-28(46-8-12-51-13-9-46)25(42-32)16-21-14-22(33(35,36)37)17-23(15-21)34(38,39)40/h4-5,14-15,17,19,24,26H,3,6-13,16,18,20H2,1-2H3,(H,41,42,43)/t24-,26+/m1/s1
InChIKeyGSASLKFDUKKQIS-RSXGOPAZSA-N
XLogP5.35
TPSA105.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.72
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[(2R,4S)-4-[[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]-2-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-[[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]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[(2R,4S)-4-[[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]-2-morpholin-4-ylethanone (CID 87546986) is 1-[(2R,4S)-4-[[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]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[(2R,4S)-4-[[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]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[(2R,4S)-4-[[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]-2-morpholin-4-ylethanone is CC[C@@H]1C[C@H](Nc2ncc(N3CCOCC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(OC)ccc2N1C(=O)CN1CCOCC1.
What is the InChIKey of 1-[(2R,4S)-4-[[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]-2-morpholin-4-ylethanone?
The InChIKey is GSASLKFDUKKQIS-RSXGOPAZSA-N. The full InChI is InChI=1S/C34H39F6N7O4/c1-3-24-18-26(31-27(4-5-29(44-31)49-2)47(24)30(48)20-45-6-10-50-11-7-45)43-32-41-19-28(46-8-12-51-13-9-46)25(42-32)16-21-14-22(33(35,36)37)17-23(15-21)34(38,39)40/h4-5,14-15,17,19,24,26H,3,6-13,16,18,20H2,1-2H3,(H,41,42,43)/t24-,26+/m1/s1.
What are the key properties of 1-[(2R,4S)-4-[[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]-2-morpholin-4-ylethanone?
1-[(2R,4S)-4-[[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]-2-morpholin-4-ylethanone has a molecular weight of 723.72 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-[[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]-2-morpholin-4-ylethanone is sourced from PubChem (CID 87546986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).