[2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone

C22H23ClF3N5O2 — CID 155687700

IUPAC[2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone
SMILESCNc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C24COC(C2)C4)CC3)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23ClF3N5O2/c1-27-14-5-12(4-13(6-14)22(24,25)26)9-28-18-16-10-31(3-2-17(16)29-20(23)30-18)19(32)21-7-15(8-21)33-11-21/h4-6,15,27H,2-3,7-11H2,1H3,(H,28,29,30)
InChIKeyDSLJIDPJIYPGRT-UHFFFAOYSA-N
MW481.91 g/mol
LogP3.87
Rot. Bonds5

About [2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone

[2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone (PubChem CID 155687700) has the molecular formula C22H23ClF3N5O2 and a molecular weight of 481.91 g/mol. Its IUPAC name is [2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone
PubChem CID155687700
Molecular FormulaC22H23ClF3N5O2
Molecular Weight481.91 g/mol
Exact Mass481.15
IUPAC Name[2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone
SMILESCNc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C24COC(C2)C4)CC3)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23ClF3N5O2/c1-27-14-5-12(4-13(6-14)22(24,25)26)9-28-18-16-10-31(3-2-17(16)29-20(23)30-18)19(32)21-7-15(8-21)33-11-21/h4-6,15,27H,2-3,7-11H2,1H3,(H,28,29,30)
InChIKeyDSLJIDPJIYPGRT-UHFFFAOYSA-N
XLogP3.87
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.91
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone with MolForge

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Related Compounds

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-3-propan-2-yloxyoxolan-3-yl]methanone
CID 155686656
[2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclopropylmethanone
CID 155686698
[4-[[3-Amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(7-azaspiro[3.5]nonan-2-yl)methanone
CID 155686747
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone
CID 155686754
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone;ethane
CID 155686758
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclobutylmethanone
CID 155686772
[4-[[3-Amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone
CID 155686787
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[1-(methoxymethyl)cyclobutyl]methanone
CID 155686789
(3-aminooxan-3-yl)-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 155686794
[(3aR,6aR)-5-(2-methylsulfinylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-3a-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 155686814
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 155686837
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone
CID 155686857

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone?
The IUPAC name of [2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone (CID 155687700) is [2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone.
What is the SMILES notation for [2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone?
The canonical SMILES for [2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone is CNc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C24COC(C2)C4)CC3)cc(C(F)(F)F)c1.
What is the InChIKey of [2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone?
The InChIKey is DSLJIDPJIYPGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N5O2/c1-27-14-5-12(4-13(6-14)22(24,25)26)9-28-18-16-10-31(3-2-17(16)29-20(23)30-18)19(32)21-7-15(8-21)33-11-21/h4-6,15,27H,2-3,7-11H2,1H3,(H,28,29,30).
What are the key properties of [2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone?
[2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone has a molecular weight of 481.91 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone is sourced from PubChem (CID 155687700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).