3-[3-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)pyrazol-1-yl]benzonitrile

C18H15N7O — CID 167747355

IUPAC3-[3-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2ccc(C(=O)N3CCc4cnc(N)nc4C3)n2)c1
InChIInChI=1S/C18H15N7O/c19-9-12-2-1-3-14(8-12)25-7-5-15(23-25)17(26)24-6-4-13-10-21-18(20)22-16(13)11-24/h1-3,5,7-8,10H,4,6,11H2,(H2,20,21,22)
InChIKeyYKQXDNSFFIZXQZ-UHFFFAOYSA-N
MW345.37 g/mol
LogP1.31
Rot. Bonds2

About 3-[3-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)pyrazol-1-yl]benzonitrile

3-[3-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)pyrazol-1-yl]benzonitrile (PubChem CID 167747355) has the molecular formula C18H15N7O and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-[3-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)pyrazol-1-yl]benzonitrile
PubChem CID167747355
Molecular FormulaC18H15N7O
Molecular Weight345.37 g/mol
Exact Mass345.13
IUPAC Name3-[3-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2ccc(C(=O)N3CCc4cnc(N)nc4C3)n2)c1
InChIInChI=1S/C18H15N7O/c19-9-12-2-1-3-14(8-12)25-7-5-15(23-25)17(26)24-6-4-13-10-21-18(20)22-16(13)11-24/h1-3,5,7-8,10H,4,6,11H2,(H2,20,21,22)
InChIKeyYKQXDNSFFIZXQZ-UHFFFAOYSA-N
XLogP1.31
TPSA113.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 3-[3-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)pyrazol-1-yl]benzonitrile (CID 167747355) is 3-[3-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[3-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 3-[3-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)pyrazol-1-yl]benzonitrile is N#Cc1cccc(-n2ccc(C(=O)N3CCc4cnc(N)nc4C3)n2)c1.
What is the InChIKey of 3-[3-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)pyrazol-1-yl]benzonitrile?
The InChIKey is YKQXDNSFFIZXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O/c19-9-12-2-1-3-14(8-12)25-7-5-15(23-25)17(26)24-6-4-13-10-21-18(20)22-16(13)11-24/h1-3,5,7-8,10H,4,6,11H2,(H2,20,21,22).
What are the key properties of 3-[3-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)pyrazol-1-yl]benzonitrile?
3-[3-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)pyrazol-1-yl]benzonitrile has a molecular weight of 345.37 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 167747355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).