2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-hydroxypiperidin-1-yl]acetic acid

C26H25N9O3 — CID 135256115

IUPAC2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-hydroxypiperidin-1-yl]acetic acid
SMILESN#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C5(O)CCN(CC(=O)O)CC5)n4)nn3)nc(N)n2)c1
InChIInChI=1S/C26H25N9O3/c27-13-17-3-1-4-18(11-17)20-12-21(31-25(28)30-20)22-15-35(33-32-22)14-19-5-2-6-23(29-19)26(38)7-9-34(10-8-26)16-24(36)37/h1-6,11-12,15,38H,7-10,14,16H2,(H,36,37)(H2,28,30,31)
InChIKeyJNOCDSHFKBCANO-UHFFFAOYSA-N
MW511.55 g/mol
LogP1.67
Rot. Bonds7

About 2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-hydroxypiperidin-1-yl]acetic acid

2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-hydroxypiperidin-1-yl]acetic acid (PubChem CID 135256115) has the molecular formula C26H25N9O3 and a molecular weight of 511.55 g/mol. Its IUPAC name is 2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-hydroxypiperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-hydroxypiperidin-1-yl]acetic acid
PubChem CID135256115
Molecular FormulaC26H25N9O3
Molecular Weight511.55 g/mol
Exact Mass511.21
IUPAC Name2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-hydroxypiperidin-1-yl]acetic acid
SMILESN#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C5(O)CCN(CC(=O)O)CC5)n4)nn3)nc(N)n2)c1
InChIInChI=1S/C26H25N9O3/c27-13-17-3-1-4-18(11-17)20-12-21(31-25(28)30-20)22-15-35(33-32-22)14-19-5-2-6-23(29-19)26(38)7-9-34(10-8-26)16-24(36)37/h1-6,11-12,15,38H,7-10,14,16H2,(H,36,37)(H2,28,30,31)
InChIKeyJNOCDSHFKBCANO-UHFFFAOYSA-N
XLogP1.67
TPSA179.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-hydroxypiperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-hydroxypiperidin-1-yl]acetic acid (CID 135256115) is 2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-hydroxypiperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-hydroxypiperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-hydroxypiperidin-1-yl]acetic acid is N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C5(O)CCN(CC(=O)O)CC5)n4)nn3)nc(N)n2)c1.
What is the InChIKey of 2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-hydroxypiperidin-1-yl]acetic acid?
The InChIKey is JNOCDSHFKBCANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O3/c27-13-17-3-1-4-18(11-17)20-12-21(31-25(28)30-20)22-15-35(33-32-22)14-19-5-2-6-23(29-19)26(38)7-9-34(10-8-26)16-24(36)37/h1-6,11-12,15,38H,7-10,14,16H2,(H,36,37)(H2,28,30,31).
What are the key properties of 2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-hydroxypiperidin-1-yl]acetic acid?
2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-hydroxypiperidin-1-yl]acetic acid has a molecular weight of 511.55 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-hydroxypiperidin-1-yl]acetic acid is sourced from PubChem (CID 135256115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).