[4-(dimethylamino)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone

C21H24F3N5O — CID 42855700

IUPAC[4-(dimethylamino)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCN(C)c1nc(N2CCCC2)nc2c1CN(C(=O)c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C21H24F3N5O/c1-27(2)18-16-13-29(19(30)14-6-5-7-15(12-14)21(22,23)24)11-8-17(16)25-20(26-18)28-9-3-4-10-28/h5-7,12H,3-4,8-11,13H2,1-2H3
InChIKeyBTAKQSWAOAAJHE-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.36
Rot. Bonds3

About [4-(dimethylamino)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-(dimethylamino)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 42855700) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is [4-(dimethylamino)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID42855700
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name[4-(dimethylamino)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCN(C)c1nc(N2CCCC2)nc2c1CN(C(=O)c1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C21H24F3N5O/c1-27(2)18-16-13-29(19(30)14-6-5-7-15(12-14)21(22,23)24)11-8-17(16)25-20(26-18)28-9-3-4-10-28/h5-7,12H,3-4,8-11,13H2,1-2H3
InChIKeyBTAKQSWAOAAJHE-UHFFFAOYSA-N
XLogP3.36
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(dimethylamino)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46160361
(2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 7347657
[4-(dimethylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone
CID 46051094
(2,6-difluorophenyl)-[4-(dimethylamino)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46072634
[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 46073236
[4-[ethyl(methyl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46050709
(2,4-difluorophenyl)-[4-(dimethylamino)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050656
[4-(dimethylamino)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone
CID 46050646
(4-chlorophenyl)-[4-(dimethylamino)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42855500
[4-(dimethylamino)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-methylphenyl)methanone
CID 46050652
[4-(2,6-dimethylmorpholin-4-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42786487
[4-(dimethylamino)-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone
CID 46050250

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(dimethylamino)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 42855700) is [4-(dimethylamino)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(dimethylamino)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(dimethylamino)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone is CN(C)c1nc(N2CCCC2)nc2c1CN(C(=O)c1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of [4-(dimethylamino)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is BTAKQSWAOAAJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O/c1-27(2)18-16-13-29(19(30)14-6-5-7-15(12-14)21(22,23)24)11-8-17(16)25-20(26-18)28-9-3-4-10-28/h5-7,12H,3-4,8-11,13H2,1-2H3.
What are the key properties of [4-(dimethylamino)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-(dimethylamino)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 419.45 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 42855700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).