4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C26H32F4N6O — CID 163222738

IUPAC4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCN1CCC[C@H]1COc1nc2c(c(N3C[C@H]4CC[C@@H](C3)N4)n1)CCN(c1c(F)cccc1C(F)(F)F)C2
InChIInChI=1S/C26H32F4N6O/c1-34-10-3-4-18(34)15-37-25-32-22-14-35(23-20(26(28,29)30)5-2-6-21(23)27)11-9-19(22)24(33-25)36-12-16-7-8-17(13-36)31-16/h2,5-6,16-18,31H,3-4,7-15H2,1H3/t16-,17+,18-/m0/s1
InChIKeyOQSLYOSMFMMCBK-KSZLIROESA-N
MW520.58 g/mol
LogP3.61
Rot. Bonds5

About 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 163222738) has the molecular formula C26H32F4N6O and a molecular weight of 520.58 g/mol. Its IUPAC name is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
PubChem CID163222738
Molecular FormulaC26H32F4N6O
Molecular Weight520.58 g/mol
Exact Mass520.26
IUPAC Name4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCN1CCC[C@H]1COc1nc2c(c(N3C[C@H]4CC[C@@H](C3)N4)n1)CCN(c1c(F)cccc1C(F)(F)F)C2
InChIInChI=1S/C26H32F4N6O/c1-34-10-3-4-18(34)15-37-25-32-22-14-35(23-20(26(28,29)30)5-2-6-21(23)27)11-9-19(22)24(33-25)36-12-16-7-8-17(13-36)31-16/h2,5-6,16-18,31H,3-4,7-15H2,1H3/t16-,17+,18-/m0/s1
InChIKeyOQSLYOSMFMMCBK-KSZLIROESA-N
XLogP3.61
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The IUPAC name of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 163222738) is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The canonical SMILES for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is CN1CCC[C@H]1COc1nc2c(c(N3C[C@H]4CC[C@@H](C3)N4)n1)CCN(c1c(F)cccc1C(F)(F)F)C2.
What is the InChIKey of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The InChIKey is OQSLYOSMFMMCBK-KSZLIROESA-N. The full InChI is InChI=1S/C26H32F4N6O/c1-34-10-3-4-18(34)15-37-25-32-22-14-35(23-20(26(28,29)30)5-2-6-21(23)27)11-9-19(22)24(33-25)36-12-16-7-8-17(13-36)31-16/h2,5-6,16-18,31H,3-4,7-15H2,1H3/t16-,17+,18-/m0/s1.
What are the key properties of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 520.58 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 163222738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).