6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-benzimidazole-2-carboxamide

C24H21N7O3 — CID 90683900

IUPAC6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-benzimidazole-2-carboxamide
SMILESCOc1ccc2nc(C(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)[nH]c2c1
InChIInChI=1S/C24H21N7O3/c1-13(2)31-11-18(17-10-26-12-27-23(17)31)21(32)14-6-15(9-25-8-14)28-24(33)22-29-19-5-4-16(34-3)7-20(19)30-22/h4-13H,1-3H3,(H,28,33)(H,29,30)
InChIKeyBACGQKDSNKOZAL-UHFFFAOYSA-N
MW455.48 g/mol
LogP3.78
Rot. Bonds6

About 6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-benzimidazole-2-carboxamide

6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-benzimidazole-2-carboxamide (PubChem CID 90683900) has the molecular formula C24H21N7O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is 6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound Name6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-benzimidazole-2-carboxamide
PubChem CID90683900
Molecular FormulaC24H21N7O3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Name6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-benzimidazole-2-carboxamide
SMILESCOc1ccc2nc(C(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)[nH]c2c1
InChIInChI=1S/C24H21N7O3/c1-13(2)31-11-18(17-10-26-12-27-23(17)31)21(32)14-6-15(9-25-8-14)28-24(33)22-29-19-5-4-16(34-3)7-20(19)30-22/h4-13H,1-3H3,(H,28,33)(H,29,30)
InChIKeyBACGQKDSNKOZAL-UHFFFAOYSA-N
XLogP3.78
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of 6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-benzimidazole-2-carboxamide (CID 90683900) is 6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for 6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for 6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-benzimidazole-2-carboxamide is COc1ccc2nc(C(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)[nH]c2c1.
What is the InChIKey of 6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-benzimidazole-2-carboxamide?
The InChIKey is BACGQKDSNKOZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O3/c1-13(2)31-11-18(17-10-26-12-27-23(17)31)21(32)14-6-15(9-25-8-14)28-24(33)22-29-19-5-4-16(34-3)7-20(19)30-22/h4-13H,1-3H3,(H,28,33)(H,29,30).
What are the key properties of 6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-benzimidazole-2-carboxamide?
6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-benzimidazole-2-carboxamide has a molecular weight of 455.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 90683900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).