3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile

C26H26FN5O — CID 46072411

IUPAC3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)cc4)c3C2)c1
InChIInChI=1S/C26H26FN5O/c27-21-7-9-22(10-8-21)33-25-23-18-31(17-20-6-4-5-19(15-20)16-28)14-11-24(23)29-26(30-25)32-12-2-1-3-13-32/h4-10,15H,1-3,11-14,17-18H2
InChIKeyWDCZTOZJBXXIGR-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.83
Rot. Bonds5

About 3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile

3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile (PubChem CID 46072411) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
PubChem CID46072411
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)cc4)c3C2)c1
InChIInChI=1S/C26H26FN5O/c27-21-7-9-22(10-8-21)33-25-23-18-31(17-20-6-4-5-19(15-20)16-28)14-11-24(23)29-26(30-25)32-12-2-1-3-13-32/h4-10,15H,1-3,11-14,17-18H2
InChIKeyWDCZTOZJBXXIGR-UHFFFAOYSA-N
XLogP4.83
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile (CID 46072411) is 3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)cc4)c3C2)c1.
What is the InChIKey of 3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
The InChIKey is WDCZTOZJBXXIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O/c27-21-7-9-22(10-8-21)33-25-23-18-31(17-20-6-4-5-19(15-20)16-28)14-11-24(23)29-26(30-25)32-12-2-1-3-13-32/h4-10,15H,1-3,11-14,17-18H2.
What are the key properties of 3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile has a molecular weight of 443.53 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile is sourced from PubChem (CID 46072411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).