2-[5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-2-[(3-methyl-2-pyridinyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

C26H23N9O — CID 175743325

IUPAC2-[5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-2-[(3-methyl-2-pyridinyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILESCCn1cc(-c2c(-c3ccccc3C#N)nc(N)n3nc(NCc4ncccc4C)nc23)ccc1=O
InChIInChI=1S/C26H23N9O/c1-3-34-15-18(10-11-21(34)36)22-23(19-9-5-4-8-17(19)13-27)31-25(28)35-24(22)32-26(33-35)30-14-20-16(2)7-6-12-29-20/h4-12,15H,3,14H2,1-2H3,(H2,28,31)(H,30,33)
InChIKeyRRUKIDUUCIXEBA-UHFFFAOYSA-N
MW477.53 g/mol
LogP3.41
Rot. Bonds6

About 2-[5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-2-[(3-methyl-2-pyridinyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

2-[5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-2-[(3-methyl-2-pyridinyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (PubChem CID 175743325) has the molecular formula C26H23N9O and a molecular weight of 477.53 g/mol. Its IUPAC name is 2-[5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-2-[(3-methyl-2-pyridinyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-2-[(3-methyl-2-pyridinyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
PubChem CID175743325
Molecular FormulaC26H23N9O
Molecular Weight477.53 g/mol
Exact Mass477.20
IUPAC Name2-[5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-2-[(3-methyl-2-pyridinyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILESCCn1cc(-c2c(-c3ccccc3C#N)nc(N)n3nc(NCc4ncccc4C)nc23)ccc1=O
InChIInChI=1S/C26H23N9O/c1-3-34-15-18(10-11-21(34)36)22-23(19-9-5-4-8-17(19)13-27)31-25(28)35-24(22)32-26(33-35)30-14-20-16(2)7-6-12-29-20/h4-12,15H,3,14H2,1-2H3,(H2,28,31)(H,30,33)
InChIKeyRRUKIDUUCIXEBA-UHFFFAOYSA-N
XLogP3.41
TPSA139.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-2-[(3-methyl-2-pyridinyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 2-[5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-2-[(3-methyl-2-pyridinyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (CID 175743325) is 2-[5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-2-[(3-methyl-2-pyridinyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 2-[5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-2-[(3-methyl-2-pyridinyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 2-[5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-2-[(3-methyl-2-pyridinyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is CCn1cc(-c2c(-c3ccccc3C#N)nc(N)n3nc(NCc4ncccc4C)nc23)ccc1=O.
What is the InChIKey of 2-[5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-2-[(3-methyl-2-pyridinyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is RRUKIDUUCIXEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N9O/c1-3-34-15-18(10-11-21(34)36)22-23(19-9-5-4-8-17(19)13-27)31-25(28)35-24(22)32-26(33-35)30-14-20-16(2)7-6-12-29-20/h4-12,15H,3,14H2,1-2H3,(H2,28,31)(H,30,33).
What are the key properties of 2-[5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-2-[(3-methyl-2-pyridinyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
2-[5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-2-[(3-methyl-2-pyridinyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 477.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-2-[(3-methyl-2-pyridinyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 175743325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).