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

C24H21N7O3 — CID 90683982

IUPAC2-(1H-benzimidazol-2-yl)-N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
SMILESC[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3nc4ccccc4[nH]3)c2)c2cncnc21
InChIInChI=1S/C24H21N7O3/c1-14(12-32)31-11-18(17-10-26-13-27-24(17)31)23(34)15-6-16(9-25-8-15)28-22(33)7-21-29-19-4-2-3-5-20(19)30-21/h2-6,8-11,13-14,32H,7,12H2,1H3,(H,28,33)(H,29,30)/t14-/m0/s1
InChIKeyHPTJVRIQGQNNPQ-AWEZNQCLSA-N
MW455.48 g/mol
LogP2.67
Rot. Bonds7

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

2-(1H-benzimidazol-2-yl)-N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide (PubChem CID 90683982) has the molecular formula C24H21N7O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
PubChem CID90683982
Molecular FormulaC24H21N7O3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Name2-(1H-benzimidazol-2-yl)-N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
SMILESC[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3nc4ccccc4[nH]3)c2)c2cncnc21
InChIInChI=1S/C24H21N7O3/c1-14(12-32)31-11-18(17-10-26-13-27-24(17)31)23(34)15-6-16(9-25-8-15)28-22(33)7-21-29-19-4-2-3-5-20(19)30-21/h2-6,8-11,13-14,32H,7,12H2,1H3,(H,28,33)(H,29,30)/t14-/m0/s1
InChIKeyHPTJVRIQGQNNPQ-AWEZNQCLSA-N
XLogP2.67
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide (CID 90683982) is 2-(1H-benzimidazol-2-yl)-N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide is C[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3nc4ccccc4[nH]3)c2)c2cncnc21.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
The InChIKey is HPTJVRIQGQNNPQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21N7O3/c1-14(12-32)31-11-18(17-10-26-13-27-24(17)31)23(34)15-6-16(9-25-8-15)28-22(33)7-21-29-19-4-2-3-5-20(19)30-21/h2-6,8-11,13-14,32H,7,12H2,1H3,(H,28,33)(H,29,30)/t14-/m0/s1.
What are the key properties of 2-(1H-benzimidazol-2-yl)-N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
2-(1H-benzimidazol-2-yl)-N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide has a molecular weight of 455.48 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 90683982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).