(2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone

C26H33F3N6O3 — CID 56650204

IUPAC(2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
SMILESCOc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOC(C)(C)C5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C26H33F3N6O3/c1-25(2)11-16(6-9-38-25)24(36)35-7-4-17(13-35)33-22-19-14-34(8-5-21(19)31-15-32-22)18-10-20(26(27,28)29)23(37-3)30-12-18/h10,12,15-17H,4-9,11,13-14H2,1-3H3,(H,31,32,33)/t16?,17-/m0/s1
InChIKeyGNLLCBBYBWGFPY-DJNXLDHESA-N
MW534.58 g/mol
LogP3.68
Rot. Bonds5

About (2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone

(2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 56650204) has the molecular formula C26H33F3N6O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is (2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID56650204
Molecular FormulaC26H33F3N6O3
Molecular Weight534.58 g/mol
Exact Mass534.26
IUPAC Name(2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
SMILESCOc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOC(C)(C)C5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C26H33F3N6O3/c1-25(2)11-16(6-9-38-25)24(36)35-7-4-17(13-35)33-22-19-14-34(8-5-21(19)31-15-32-22)18-10-20(26(27,28)29)23(37-3)30-12-18/h10,12,15-17H,4-9,11,13-14H2,1-3H3,(H,31,32,33)/t16?,17-/m0/s1
InChIKeyGNLLCBBYBWGFPY-DJNXLDHESA-N
XLogP3.68
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

Leniolisib
CID 57495353
Pf-07258669
CID 164889476
Leniolisib Phosphate
CID 90214495
(2S)-2-[6-(difluoromethoxy)-3-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
CID 166585467
1-(2-(4-(Cyclohexylamino)pyrido[3,4-d]pyrimidin-6-yloxy)ethyl)pyrrolidin-2-one
CID 11451117
(2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-propyl-2-(4-(3-(trifluoromethoxy)phenyl)-1H-imidazol-1-yl)pyrimidin-4-ylamino)pentanamide
CID 44410911
(S)-(3-((6-(6-Methoxy-5-methylpyridin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)oxy)pyrrolidin-1-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 56599298
[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 56654649
1-{(S)-3-[6-(6-methoxy-5-trifluoromethyl-pyridin-3-yl)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4-yloxy]-pyrrolidin-1-yl}-propan-1-one
CID 57495287
1-[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 57495355
[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 66653673
[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 66677439

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone (CID 56650204) is (2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone is COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOC(C)(C)C5)C4)c3C2)cc1C(F)(F)F.
What is the InChIKey of (2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is GNLLCBBYBWGFPY-DJNXLDHESA-N. The full InChI is InChI=1S/C26H33F3N6O3/c1-25(2)11-16(6-9-38-25)24(36)35-7-4-17(13-35)33-22-19-14-34(8-5-21(19)31-15-32-22)18-10-20(26(27,28)29)23(37-3)30-12-18/h10,12,15-17H,4-9,11,13-14H2,1-3H3,(H,31,32,33)/t16?,17-/m0/s1.
What are the key properties of (2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
(2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 534.58 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 56650204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).