(3R,5R)-5-[[4-amino-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-ol

C20H23F4N5O2 — CID 154627828

IUPAC(3R,5R)-5-[[4-amino-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-ol
SMILESCN1C[C@H](O)C[C@@H]1COc1nc(N)c2c(n1)CN(c1cccc(F)c1C(F)(F)F)CC2
InChIInChI=1S/C20H23F4N5O2/c1-28-8-12(30)7-11(28)10-31-19-26-15-9-29(6-5-13(15)18(25)27-19)16-4-2-3-14(21)17(16)20(22,23)24/h2-4,11-12,30H,5-10H2,1H3,(H2,25,26,27)/t11-,12-/m1/s1
InChIKeyXTMNBEHOYFQHQH-VXGBXAGGSA-N
MW441.43 g/mol
LogP2.22
Rot. Bonds4

About (3R,5R)-5-[[4-amino-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-ol

(3R,5R)-5-[[4-amino-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-ol (PubChem CID 154627828) has the molecular formula C20H23F4N5O2 and a molecular weight of 441.43 g/mol. Its IUPAC name is (3R,5R)-5-[[4-amino-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-5-[[4-amino-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-ol
PubChem CID154627828
Molecular FormulaC20H23F4N5O2
Molecular Weight441.43 g/mol
Exact Mass441.18
IUPAC Name(3R,5R)-5-[[4-amino-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-ol
SMILESCN1C[C@H](O)C[C@@H]1COc1nc(N)c2c(n1)CN(c1cccc(F)c1C(F)(F)F)CC2
InChIInChI=1S/C20H23F4N5O2/c1-28-8-12(30)7-11(28)10-31-19-26-15-9-29(6-5-13(15)18(25)27-19)16-4-2-3-14(21)17(16)20(22,23)24/h2-4,11-12,30H,5-10H2,1H3,(H2,25,26,27)/t11-,12-/m1/s1
InChIKeyXTMNBEHOYFQHQH-VXGBXAGGSA-N
XLogP2.22
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,5R)-5-[[4-amino-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-ol with MolForge

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Related Compounds

2-[[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 154627760
2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 154627867
1-[4-[2-[[(2R,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 159897441
2-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175844774
(E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one
CID 157254733
benzyl (2R)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851545
7-(8-ethylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 154627755
2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 154627805
1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 163421921
2-[(2S)-4-[2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 142595510
[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate
CID 138611277
2-[(2S)-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134326460

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[[4-amino-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-ol?
The IUPAC name of (3R,5R)-5-[[4-amino-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-ol (CID 154627828) is (3R,5R)-5-[[4-amino-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-5-[[4-amino-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-5-[[4-amino-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-ol is CN1C[C@H](O)C[C@@H]1COc1nc(N)c2c(n1)CN(c1cccc(F)c1C(F)(F)F)CC2.
What is the InChIKey of (3R,5R)-5-[[4-amino-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-ol?
The InChIKey is XTMNBEHOYFQHQH-VXGBXAGGSA-N. The full InChI is InChI=1S/C20H23F4N5O2/c1-28-8-12(30)7-11(28)10-31-19-26-15-9-29(6-5-13(15)18(25)27-19)16-4-2-3-14(21)17(16)20(22,23)24/h2-4,11-12,30H,5-10H2,1H3,(H2,25,26,27)/t11-,12-/m1/s1.
What are the key properties of (3R,5R)-5-[[4-amino-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-ol?
(3R,5R)-5-[[4-amino-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-ol has a molecular weight of 441.43 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[[4-amino-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 154627828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).