2-(1-benzyltriazol-4-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide

C26H24N8O2 — CID 90683671

IUPAC2-(1-benzyltriazol-4-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cn(Cc4ccccc4)nn3)c2)c2cncnc21
InChIInChI=1S/C26H24N8O2/c1-17(2)34-15-23(22-12-28-16-29-26(22)34)25(36)19-8-20(11-27-10-19)30-24(35)9-21-14-33(32-31-21)13-18-6-4-3-5-7-18/h3-8,10-12,14-17H,9,13H2,1-2H3,(H,30,35)
InChIKeyUJKCCOHHCKCGGB-UHFFFAOYSA-N
MW480.53 g/mol
LogP3.46
Rot. Bonds8

About 2-(1-benzyltriazol-4-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide

2-(1-benzyltriazol-4-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide (PubChem CID 90683671) has the molecular formula C26H24N8O2 and a molecular weight of 480.53 g/mol. Its IUPAC name is 2-(1-benzyltriazol-4-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(1-benzyltriazol-4-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
PubChem CID90683671
Molecular FormulaC26H24N8O2
Molecular Weight480.53 g/mol
Exact Mass480.20
IUPAC Name2-(1-benzyltriazol-4-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cn(Cc4ccccc4)nn3)c2)c2cncnc21
InChIInChI=1S/C26H24N8O2/c1-17(2)34-15-23(22-12-28-16-29-26(22)34)25(36)19-8-20(11-27-10-19)30-24(35)9-21-14-33(32-31-21)13-18-6-4-3-5-7-18/h3-8,10-12,14-17H,9,13H2,1-2H3,(H,30,35)
InChIKeyUJKCCOHHCKCGGB-UHFFFAOYSA-N
XLogP3.46
TPSA120.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyltriazol-4-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-(1-benzyltriazol-4-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide (CID 90683671) is 2-(1-benzyltriazol-4-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(1-benzyltriazol-4-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-(1-benzyltriazol-4-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide is CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cn(Cc4ccccc4)nn3)c2)c2cncnc21.
What is the InChIKey of 2-(1-benzyltriazol-4-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The InChIKey is UJKCCOHHCKCGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O2/c1-17(2)34-15-23(22-12-28-16-29-26(22)34)25(36)19-8-20(11-27-10-19)30-24(35)9-21-14-33(32-31-21)13-18-6-4-3-5-7-18/h3-8,10-12,14-17H,9,13H2,1-2H3,(H,30,35).
What are the key properties of 2-(1-benzyltriazol-4-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
2-(1-benzyltriazol-4-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide has a molecular weight of 480.53 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyltriazol-4-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 90683671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).