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

C20H22F5N5O — CID 154627760

IUPAC2-[[(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
SMILESCN1C[C@@H](F)C[C@@H]1COc1nc(N)c2c(n1)CN(c1cccc(F)c1C(F)(F)F)CC2
InChIInChI=1S/C20H22F5N5O/c1-29-8-11(21)7-12(29)10-31-19-27-15-9-30(6-5-13(15)18(26)28-19)16-4-2-3-14(22)17(16)20(23,24)25/h2-4,11-12H,5-10H2,1H3,(H2,26,27,28)/t11-,12+/m0/s1
InChIKeyPFYIXMXUZQJYPO-NWDGAFQWSA-N
MW443.42 g/mol
LogP3.20
Rot. Bonds4

About 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

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 (PubChem CID 154627760) has the molecular formula C20H22F5N5O and a molecular weight of 443.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID154627760
Molecular FormulaC20H22F5N5O
Molecular Weight443.42 g/mol
Exact Mass443.17
IUPAC Name2-[[(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
SMILESCN1C[C@@H](F)C[C@@H]1COc1nc(N)c2c(n1)CN(c1cccc(F)c1C(F)(F)F)CC2
InChIInChI=1S/C20H22F5N5O/c1-29-8-11(21)7-12(29)10-31-19-27-15-9-30(6-5-13(15)18(26)28-19)16-4-2-3-14(22)17(16)20(23,24)25/h2-4,11-12H,5-10H2,1H3,(H2,26,27,28)/t11-,12+/m0/s1
InChIKeyPFYIXMXUZQJYPO-NWDGAFQWSA-N
XLogP3.20
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
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
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
2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 154627805
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
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
(E)-4-fluoro-1-[4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one
CID 138637978
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)-1-(2-bromoprop-2-enoyl)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 156555203

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C[C@@H](F)C[C@@H]1COc1nc(N)c2c(n1)CN(c1cccc(F)c1C(F)(F)F)CC2.
What is the InChIKey of 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?
The InChIKey is PFYIXMXUZQJYPO-NWDGAFQWSA-N. The full InChI is InChI=1S/C20H22F5N5O/c1-29-8-11(21)7-12(29)10-31-19-27-15-9-30(6-5-13(15)18(26)28-19)16-4-2-3-14(22)17(16)20(23,24)25/h2-4,11-12H,5-10H2,1H3,(H2,26,27,28)/t11-,12+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 443.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154627760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).