1-[2-benzyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one

C26H24N6O — CID 169130165

IUPAC1-[2-benzyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2c(nc(Cc3ccccc3)nc2-c2ccn(Cc3cccnc3)n2)C1
InChIInChI=1S/C26H24N6O/c1-2-25(33)31-13-10-21-23(18-31)28-24(15-19-7-4-3-5-8-19)29-26(21)22-11-14-32(30-22)17-20-9-6-12-27-16-20/h2-9,11-12,14,16H,1,10,13,15,17-18H2
InChIKeyRRKCWAZYRVSCOU-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.44
Rot. Bonds6

About 1-[2-benzyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one

1-[2-benzyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one (PubChem CID 169130165) has the molecular formula C26H24N6O and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[2-benzyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-benzyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one
PubChem CID169130165
Molecular FormulaC26H24N6O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name1-[2-benzyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2c(nc(Cc3ccccc3)nc2-c2ccn(Cc3cccnc3)n2)C1
InChIInChI=1S/C26H24N6O/c1-2-25(33)31-13-10-21-23(18-31)28-24(15-19-7-4-3-5-8-19)29-26(21)22-11-14-32(30-22)17-20-9-6-12-27-16-20/h2-9,11-12,14,16H,1,10,13,15,17-18H2
InChIKeyRRKCWAZYRVSCOU-UHFFFAOYSA-N
XLogP3.44
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-phenyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]prop-2-en-1-one
CID 169130130
tert-butyl 4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130287
3-(1-benzylpyrazol-3-yl)pyridine
CID 99964671
1-[2-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one
CID 169130199
[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55493749
2-[3-phenyl-5-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]acetic acid
CID 168965601
(E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid
CID 60949229
1-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
CID 43565330
1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 166129997
benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 110709124
3-(methylsulfamoyl)-N-[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]propanamide
CID 169043428
2-[[[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]methylamino]methyl]prop-2-enal
CID 170003197

Frequently Asked Questions

What is the IUPAC name of 1-[2-benzyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-benzyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one (CID 169130165) is 1-[2-benzyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-benzyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-benzyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one is C=CC(=O)N1CCc2c(nc(Cc3ccccc3)nc2-c2ccn(Cc3cccnc3)n2)C1.
What is the InChIKey of 1-[2-benzyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one?
The InChIKey is RRKCWAZYRVSCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O/c1-2-25(33)31-13-10-21-23(18-31)28-24(15-19-7-4-3-5-8-19)29-26(21)22-11-14-32(30-22)17-20-9-6-12-27-16-20/h2-9,11-12,14,16H,1,10,13,15,17-18H2.
What are the key properties of 1-[2-benzyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one?
1-[2-benzyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one has a molecular weight of 436.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 169130165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).