[4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone

C25H25F2N5O2 — CID 46073394

IUPAC[4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone
SMILESCN1CCN(c2nc3c(c(Oc4cccc(F)c4)n2)CN(C(=O)c2ccc(F)cc2)CC3)CC1
InChIInChI=1S/C25H25F2N5O2/c1-30-11-13-31(14-12-30)25-28-22-9-10-32(24(33)17-5-7-18(26)8-6-17)16-21(22)23(29-25)34-20-4-2-3-19(27)15-20/h2-8,15H,9-14,16H2,1H3
InChIKeyNODSEDALTJGKOB-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.50
Rot. Bonds4

About [4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone

[4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone (PubChem CID 46073394) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is [4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone
PubChem CID46073394
Molecular FormulaC25H25F2N5O2
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Name[4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone
SMILESCN1CCN(c2nc3c(c(Oc4cccc(F)c4)n2)CN(C(=O)c2ccc(F)cc2)CC3)CC1
InChIInChI=1S/C25H25F2N5O2/c1-30-11-13-31(14-12-30)25-28-22-9-10-32(24(33)17-5-7-18(26)8-6-17)16-21(22)23(29-25)34-20-4-2-3-19(27)15-20/h2-8,15H,9-14,16H2,1H3
InChIKeyNODSEDALTJGKOB-UHFFFAOYSA-N
XLogP3.50
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46073393
(2,6-difluorophenyl)-[4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46073806
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone
CID 46073374
[4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-phenylmethanone
CID 46073538
[4-(3-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone
CID 42871270
(2,4-difluorophenyl)-[4-(2-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46073764
(3,4-dichlorophenyl)-[4-(2,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46073198
[4-(4-fluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone
CID 46050294
(3-fluorophenyl)-[4-(4-methoxyphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050352
[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone
CID 46073442
(4-chlorophenyl)-[4-(4-fluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050291
(3,5-dimethoxyphenyl)-[4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42871309

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone (CID 46073394) is [4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone is CN1CCN(c2nc3c(c(Oc4cccc(F)c4)n2)CN(C(=O)c2ccc(F)cc2)CC3)CC1.
What is the InChIKey of [4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone?
The InChIKey is NODSEDALTJGKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c1-30-11-13-31(14-12-30)25-28-22-9-10-32(24(33)17-5-7-18(26)8-6-17)16-21(22)23(29-25)34-20-4-2-3-19(27)15-20/h2-8,15H,9-14,16H2,1H3.
What are the key properties of [4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone?
[4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone has a molecular weight of 465.50 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 46073394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).