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

C18H24N8O2S2 — CID 154054051

IUPAC(2S)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCCS(=O)(=O)N=C(Nc1nccs1)N1CCN(c2ncnc3[nH]cc(C)c23)C[C@@H]1C
InChIInChI=1S/C18H24N8O2S2/c1-4-30(27,28)24-17(23-18-19-5-8-29-18)26-7-6-25(10-13(26)3)16-14-12(2)9-20-15(14)21-11-22-16/h5,8-9,11,13H,4,6-7,10H2,1-3H3,(H,19,23,24)(H,20,21,22)/t13-/m0/s1
InChIKeyIKDWTFYMCNLZST-ZDUSSCGKSA-N
MW448.58 g/mol
LogP2.05
Rot. Bonds4

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

(2S)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 154054051) has the molecular formula C18H24N8O2S2 and a molecular weight of 448.58 g/mol. Its IUPAC name is (2S)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID154054051
Molecular FormulaC18H24N8O2S2
Molecular Weight448.58 g/mol
Exact Mass448.15
IUPAC Name(2S)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESCCS(=O)(=O)N=C(Nc1nccs1)N1CCN(c2ncnc3[nH]cc(C)c23)C[C@@H]1C
InChIInChI=1S/C18H24N8O2S2/c1-4-30(27,28)24-17(23-18-19-5-8-29-18)26-7-6-25(10-13(26)3)16-14-12(2)9-20-15(14)21-11-22-16/h5,8-9,11,13H,4,6-7,10H2,1-3H3,(H,19,23,24)(H,20,21,22)/t13-/m0/s1
InChIKeyIKDWTFYMCNLZST-ZDUSSCGKSA-N
XLogP2.05
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of (2S)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 154054051) is (2S)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for (2S)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for (2S)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is CCS(=O)(=O)N=C(Nc1nccs1)N1CCN(c2ncnc3[nH]cc(C)c23)C[C@@H]1C.
What is the InChIKey of (2S)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is IKDWTFYMCNLZST-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N8O2S2/c1-4-30(27,28)24-17(23-18-19-5-8-29-18)26-7-6-25(10-13(26)3)16-14-12(2)9-20-15(14)21-11-22-16/h5,8-9,11,13H,4,6-7,10H2,1-3H3,(H,19,23,24)(H,20,21,22)/t13-/m0/s1.
What are the key properties of (2S)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
(2S)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 448.58 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 154054051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).