N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide

C25H24N8O2 — CID 90683977

IUPACN-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide
SMILESCC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cc3nc4ccccc4[nH]3)c2)c2cnc(N)nc21
InChIInChI=1S/C25H24N8O2/c1-25(2,3)33-13-17(16-12-28-24(26)32-23(16)33)22(35)14-8-15(11-27-10-14)29-21(34)9-20-30-18-6-4-5-7-19(18)31-20/h4-8,10-13H,9H2,1-3H3,(H,29,34)(H,30,31)(H2,26,28,32)
InChIKeyOYFWDBMJLQNTOT-UHFFFAOYSA-N
MW468.52 g/mol
LogP3.45
Rot. Bonds5

About N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide

N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide (PubChem CID 90683977) has the molecular formula C25H24N8O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide
PubChem CID90683977
Molecular FormulaC25H24N8O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC NameN-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide
SMILESCC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cc3nc4ccccc4[nH]3)c2)c2cnc(N)nc21
InChIInChI=1S/C25H24N8O2/c1-25(2,3)33-13-17(16-12-28-24(26)32-23(16)33)22(35)14-8-15(11-27-10-14)29-21(34)9-20-30-18-6-4-5-7-19(18)31-20/h4-8,10-13H,9H2,1-3H3,(H,29,34)(H,30,31)(H2,26,28,32)
InChIKeyOYFWDBMJLQNTOT-UHFFFAOYSA-N
XLogP3.45
TPSA144.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide?
The IUPAC name of N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide (CID 90683977) is N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide.
What is the SMILES notation for N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide?
The canonical SMILES for N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide is CC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cc3nc4ccccc4[nH]3)c2)c2cnc(N)nc21.
What is the InChIKey of N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide?
The InChIKey is OYFWDBMJLQNTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O2/c1-25(2,3)33-13-17(16-12-28-24(26)32-23(16)33)22(35)14-8-15(11-27-10-14)29-21(34)9-20-30-18-6-4-5-7-19(18)31-20/h4-8,10-13H,9H2,1-3H3,(H,29,34)(H,30,31)(H2,26,28,32).
What are the key properties of N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide?
N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide has a molecular weight of 468.52 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide is sourced from PubChem (CID 90683977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).