(2S)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(propan-2-ylsulfamoyl)phenyl]piperazine-1-carboximidamide

C23H29N9O2S — CID 25186126

IUPAC(2S)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(propan-2-ylsulfamoyl)phenyl]piperazine-1-carboximidamide
SMILESCc1c[nH]c2ncnc(N3CCN(/C(=N/c4cccc(S(=O)(=O)NC(C)C)c4)NC#N)[C@@H](C)C3)c12
InChIInChI=1S/C23H29N9O2S/c1-15(2)30-35(33,34)19-7-5-6-18(10-19)29-23(26-13-24)32-9-8-31(12-17(32)4)22-20-16(3)11-25-21(20)27-14-28-22/h5-7,10-11,14-15,17,30H,8-9,12H2,1-4H3,(H,26,29)(H,25,27,28)/t17-/m0/s1
InChIKeyXDNKWMQFUPMOCW-KRWDZBQOSA-N
MW495.61 g/mol
LogP2.22
Rot. Bonds5

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

(2S)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(propan-2-ylsulfamoyl)phenyl]piperazine-1-carboximidamide (PubChem CID 25186126) has the molecular formula C23H29N9O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is (2S)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(propan-2-ylsulfamoyl)phenyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(propan-2-ylsulfamoyl)phenyl]piperazine-1-carboximidamide
PubChem CID25186126
Molecular FormulaC23H29N9O2S
Molecular Weight495.61 g/mol
Exact Mass495.22
IUPAC Name(2S)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(propan-2-ylsulfamoyl)phenyl]piperazine-1-carboximidamide
SMILESCc1c[nH]c2ncnc(N3CCN(/C(=N/c4cccc(S(=O)(=O)NC(C)C)c4)NC#N)[C@@H](C)C3)c12
InChIInChI=1S/C23H29N9O2S/c1-15(2)30-35(33,34)19-7-5-6-18(10-19)29-23(26-13-24)32-9-8-31(12-17(32)4)22-20-16(3)11-25-21(20)27-14-28-22/h5-7,10-11,14-15,17,30H,8-9,12H2,1-4H3,(H,26,29)(H,25,27,28)/t17-/m0/s1
InChIKeyXDNKWMQFUPMOCW-KRWDZBQOSA-N
XLogP2.22
TPSA142.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(propan-2-ylsulfamoyl)phenyl]piperazine-1-carboximidamide?
The IUPAC name of (2S)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(propan-2-ylsulfamoyl)phenyl]piperazine-1-carboximidamide (CID 25186126) is (2S)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(propan-2-ylsulfamoyl)phenyl]piperazine-1-carboximidamide.
What is the SMILES notation for (2S)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(propan-2-ylsulfamoyl)phenyl]piperazine-1-carboximidamide?
The canonical SMILES for (2S)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(propan-2-ylsulfamoyl)phenyl]piperazine-1-carboximidamide is Cc1c[nH]c2ncnc(N3CCN(/C(=N/c4cccc(S(=O)(=O)NC(C)C)c4)NC#N)[C@@H](C)C3)c12.
What is the InChIKey of (2S)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(propan-2-ylsulfamoyl)phenyl]piperazine-1-carboximidamide?
The InChIKey is XDNKWMQFUPMOCW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N9O2S/c1-15(2)30-35(33,34)19-7-5-6-18(10-19)29-23(26-13-24)32-9-8-31(12-17(32)4)22-20-16(3)11-25-21(20)27-14-28-22/h5-7,10-11,14-15,17,30H,8-9,12H2,1-4H3,(H,26,29)(H,25,27,28)/t17-/m0/s1.
What are the key properties of (2S)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(propan-2-ylsulfamoyl)phenyl]piperazine-1-carboximidamide?
(2S)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(propan-2-ylsulfamoyl)phenyl]piperazine-1-carboximidamide has a molecular weight of 495.61 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(propan-2-ylsulfamoyl)phenyl]piperazine-1-carboximidamide is sourced from PubChem (CID 25186126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).