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

C25H24N8O3 — CID 90684000

IUPACN-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide
SMILESCC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3nc4ccccc4[nH]3)c2)c2cnc(N)nc21
InChIInChI=1S/C25H24N8O3/c1-25(2,13-34)33-12-17(16-11-28-24(26)32-23(16)33)22(36)14-7-15(10-27-9-14)29-21(35)8-20-30-18-5-3-4-6-19(18)31-20/h3-7,9-12,34H,8,13H2,1-2H3,(H,29,35)(H,30,31)(H2,26,28,32)
InChIKeyQMTFKDCSGZCJML-UHFFFAOYSA-N
MW484.52 g/mol
LogP2.42
Rot. Bonds7

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

N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide (PubChem CID 90684000) has the molecular formula C25H24N8O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide
PubChem CID90684000
Molecular FormulaC25H24N8O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC NameN-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide
SMILESCC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3nc4ccccc4[nH]3)c2)c2cnc(N)nc21
InChIInChI=1S/C25H24N8O3/c1-25(2,13-34)33-12-17(16-11-28-24(26)32-23(16)33)22(36)14-7-15(10-27-9-14)29-21(35)8-20-30-18-5-3-4-6-19(18)31-20/h3-7,9-12,34H,8,13H2,1-2H3,(H,29,35)(H,30,31)(H2,26,28,32)
InChIKeyQMTFKDCSGZCJML-UHFFFAOYSA-N
XLogP2.42
TPSA164.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide?
The IUPAC name of N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide (CID 90684000) is N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[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-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide?
The canonical SMILES for N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide is CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3nc4ccccc4[nH]3)c2)c2cnc(N)nc21.
What is the InChIKey of N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide?
The InChIKey is QMTFKDCSGZCJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O3/c1-25(2,13-34)33-12-17(16-11-28-24(26)32-23(16)33)22(36)14-7-15(10-27-9-14)29-21(35)8-20-30-18-5-3-4-6-19(18)31-20/h3-7,9-12,34H,8,13H2,1-2H3,(H,29,35)(H,30,31)(H2,26,28,32).
What are the key properties of N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide?
N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide has a molecular weight of 484.52 g/mol, XLogP of 2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(1H-benzimidazol-2-yl)acetamide is sourced from PubChem (CID 90684000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).