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

C25H24F2N4O2 — CID 46073849

IUPAC[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCc3nc(N4CCCC4)nc(Oc4ccc(F)c(F)c4)c3C2)c1
InChIInChI=1S/C25H24F2N4O2/c1-16-5-4-6-17(13-16)24(32)31-12-9-22-19(15-31)23(29-25(28-22)30-10-2-3-11-30)33-18-7-8-20(26)21(27)14-18/h4-8,13-14H,2-3,9-12,15H2,1H3
InChIKeyHBTSPANIUBJYLF-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.65
Rot. Bonds4

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

[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methylphenyl)methanone (PubChem CID 46073849) has the molecular formula C25H24F2N4O2 and a molecular weight of 450.49 g/mol. Its IUPAC name is [4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methylphenyl)methanone
PubChem CID46073849
Molecular FormulaC25H24F2N4O2
Molecular Weight450.49 g/mol
Exact Mass450.19
IUPAC Name[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCc3nc(N4CCCC4)nc(Oc4ccc(F)c(F)c4)c3C2)c1
InChIInChI=1S/C25H24F2N4O2/c1-16-5-4-6-17(13-16)24(32)31-12-9-22-19(15-31)23(29-25(28-22)30-10-2-3-11-30)33-18-7-8-20(26)21(27)14-18/h4-8,13-14H,2-3,9-12,15H2,1H3
InChIKeyHBTSPANIUBJYLF-UHFFFAOYSA-N
XLogP4.65
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone
CID 46073442
(2-fluorophenyl)-[4-(3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42871113
[4-(3,4-difluorophenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone
CID 46073455
(3-fluorophenyl)-[4-(4-methoxyphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050352
[4-(4-fluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone
CID 46050294
(3,4-dichlorophenyl)-[4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42871182
[4-(3-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone
CID 42871270
4-(3,4-difluorophenoxy)-N-ethyl-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 46072958
[4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-phenylmethanone
CID 46073538
1-[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 46073848
4-(3,4-difluorophenoxy)-N-(3-methoxyphenyl)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42871016
(4-chlorophenyl)-[4-(4-fluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050291

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methylphenyl)methanone (CID 46073849) is [4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCc3nc(N4CCCC4)nc(Oc4ccc(F)c(F)c4)c3C2)c1.
What is the InChIKey of [4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methylphenyl)methanone?
The InChIKey is HBTSPANIUBJYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O2/c1-16-5-4-6-17(13-16)24(32)31-12-9-22-19(15-31)23(29-25(28-22)30-10-2-3-11-30)33-18-7-8-20(26)21(27)14-18/h4-8,13-14H,2-3,9-12,15H2,1H3.
What are the key properties of [4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methylphenyl)methanone?
[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methylphenyl)methanone has a molecular weight of 450.49 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 46073849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).