(2S)-N-(3H-benzimidazol-5-yl)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide

C22H27N9O2S — CID 141228442

IUPAC(2S)-N-(3H-benzimidazol-5-yl)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
SMILESCCS(=O)(=O)/N=C(\Nc1ccc2nc[nH]c2c1)N1CCN(c2ncnc3[nH]cc(C)c23)C[C@@H]1C
InChIInChI=1S/C22H27N9O2S/c1-4-34(32,33)29-22(28-16-5-6-17-18(9-16)25-12-24-17)31-8-7-30(11-15(31)3)21-19-14(2)10-23-20(19)26-13-27-21/h5-6,9-10,12-13,15H,4,7-8,11H2,1-3H3,(H,24,25)(H,28,29)(H,23,26,27)/t15-/m0/s1
InChIKeyPQPRNEBUWRTOFN-HNNXBMFYSA-N
MW481.59 g/mol
LogP2.47
Rot. Bonds4

About (2S)-N-(3H-benzimidazol-5-yl)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide

(2S)-N-(3H-benzimidazol-5-yl)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide (PubChem CID 141228442) has the molecular formula C22H27N9O2S and a molecular weight of 481.59 g/mol. Its IUPAC name is (2S)-N-(3H-benzimidazol-5-yl)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-N-(3H-benzimidazol-5-yl)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
PubChem CID141228442
Molecular FormulaC22H27N9O2S
Molecular Weight481.59 g/mol
Exact Mass481.20
IUPAC Name(2S)-N-(3H-benzimidazol-5-yl)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
SMILESCCS(=O)(=O)/N=C(\Nc1ccc2nc[nH]c2c1)N1CCN(c2ncnc3[nH]cc(C)c23)C[C@@H]1C
InChIInChI=1S/C22H27N9O2S/c1-4-34(32,33)29-22(28-16-5-6-17-18(9-16)25-12-24-17)31-8-7-30(11-15(31)3)21-19-14(2)10-23-20(19)26-13-27-21/h5-6,9-10,12-13,15H,4,7-8,11H2,1-3H3,(H,24,25)(H,28,29)(H,23,26,27)/t15-/m0/s1
InChIKeyPQPRNEBUWRTOFN-HNNXBMFYSA-N
XLogP2.47
TPSA135.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3H-benzimidazol-5-yl)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?
The IUPAC name of (2S)-N-(3H-benzimidazol-5-yl)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide (CID 141228442) is (2S)-N-(3H-benzimidazol-5-yl)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide.
What is the SMILES notation for (2S)-N-(3H-benzimidazol-5-yl)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?
The canonical SMILES for (2S)-N-(3H-benzimidazol-5-yl)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide is CCS(=O)(=O)/N=C(\Nc1ccc2nc[nH]c2c1)N1CCN(c2ncnc3[nH]cc(C)c23)C[C@@H]1C.
What is the InChIKey of (2S)-N-(3H-benzimidazol-5-yl)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?
The InChIKey is PQPRNEBUWRTOFN-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N9O2S/c1-4-34(32,33)29-22(28-16-5-6-17-18(9-16)25-12-24-17)31-8-7-30(11-15(31)3)21-19-14(2)10-23-20(19)26-13-27-21/h5-6,9-10,12-13,15H,4,7-8,11H2,1-3H3,(H,24,25)(H,28,29)(H,23,26,27)/t15-/m0/s1.
What are the key properties of (2S)-N-(3H-benzimidazol-5-yl)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?
(2S)-N-(3H-benzimidazol-5-yl)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide has a molecular weight of 481.59 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3H-benzimidazol-5-yl)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 141228442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).