(5-aminopyrimido[4,5-c][1,7]naphthyridin-9-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone

C22H17F3N6O2 — CID 164798754

IUPAC(5-aminopyrimido[4,5-c][1,7]naphthyridin-9-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone
SMILESNc1nc2cnc(C(=O)N3CCOC[C@@H]3c3ccc(C(F)(F)F)cc3)cc2c2cncnc12
InChIInChI=1S/C22H17F3N6O2/c23-22(24,25)13-3-1-12(2-4-13)18-10-33-6-5-31(18)21(32)16-7-14-15-8-27-11-29-19(15)20(26)30-17(14)9-28-16/h1-4,7-9,11,18H,5-6,10H2,(H2,26,30)/t18-/m1/s1
InChIKeyUSHNOHORBFFMRW-GOSISDBHSA-N
MW454.41 g/mol
LogP3.39
Rot. Bonds2

About (5-aminopyrimido[4,5-c][1,7]naphthyridin-9-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone

(5-aminopyrimido[4,5-c][1,7]naphthyridin-9-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone (PubChem CID 164798754) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is (5-aminopyrimido[4,5-c][1,7]naphthyridin-9-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name(5-aminopyrimido[4,5-c][1,7]naphthyridin-9-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone
PubChem CID164798754
Molecular FormulaC22H17F3N6O2
Molecular Weight454.41 g/mol
Exact Mass454.14
IUPAC Name(5-aminopyrimido[4,5-c][1,7]naphthyridin-9-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone
SMILESNc1nc2cnc(C(=O)N3CCOC[C@@H]3c3ccc(C(F)(F)F)cc3)cc2c2cncnc12
InChIInChI=1S/C22H17F3N6O2/c23-22(24,25)13-3-1-12(2-4-13)18-10-33-6-5-31(18)21(32)16-7-14-15-8-27-11-29-19(15)20(26)30-17(14)9-28-16/h1-4,7-9,11,18H,5-6,10H2,(H2,26,30)/t18-/m1/s1
InChIKeyUSHNOHORBFFMRW-GOSISDBHSA-N
XLogP3.39
TPSA107.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanone
CID 164798709
(4-amino-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]morpholin-4-yl]methanone
CID 164798691
(4-amino-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]methanone
CID 164798385
(4-amino-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl)-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 164798606
[(3S)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl]-[(3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]morpholin-4-yl]methanone
CID 164798589
(4-amino-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl)-[(3R)-3-[5-(trifluoromethyl)pyrazin-2-yl]morpholin-4-yl]methanone
CID 164798620
(4-amino-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl)-[(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]morpholin-4-yl]methanone
CID 164798492
[(3S)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl]-[(3S)-3-(4-fluoro-3-methylphenyl)morpholin-4-yl]methanone
CID 164981184
(4-amino-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl)-[(3R,5S)-3-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]methanone
CID 164798672
(4-amino-7-chloro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]methanone
CID 164798509
N'-[4-(2-methylpyrazol-3-yl)-6-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholine-4-carbonyl]-3-pyridinyl]methanimidamide
CID 164798558
(4-amino-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]morpholin-4-yl]methanone
CID 164798798

Frequently Asked Questions

What is the IUPAC name of (5-aminopyrimido[4,5-c][1,7]naphthyridin-9-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone?
The IUPAC name of (5-aminopyrimido[4,5-c][1,7]naphthyridin-9-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone (CID 164798754) is (5-aminopyrimido[4,5-c][1,7]naphthyridin-9-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone.
What is the SMILES notation for (5-aminopyrimido[4,5-c][1,7]naphthyridin-9-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone?
The canonical SMILES for (5-aminopyrimido[4,5-c][1,7]naphthyridin-9-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone is Nc1nc2cnc(C(=O)N3CCOC[C@@H]3c3ccc(C(F)(F)F)cc3)cc2c2cncnc12.
What is the InChIKey of (5-aminopyrimido[4,5-c][1,7]naphthyridin-9-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone?
The InChIKey is USHNOHORBFFMRW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H17F3N6O2/c23-22(24,25)13-3-1-12(2-4-13)18-10-33-6-5-31(18)21(32)16-7-14-15-8-27-11-29-19(15)20(26)30-17(14)9-28-16/h1-4,7-9,11,18H,5-6,10H2,(H2,26,30)/t18-/m1/s1.
What are the key properties of (5-aminopyrimido[4,5-c][1,7]naphthyridin-9-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone?
(5-aminopyrimido[4,5-c][1,7]naphthyridin-9-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone has a molecular weight of 454.41 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-aminopyrimido[4,5-c][1,7]naphthyridin-9-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone is sourced from PubChem (CID 164798754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).