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

C23H28N8 — CID 25186128

IUPAC(2S)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-(3-propan-2-ylphenyl)piperazine-1-carboximidamide
SMILESCc1c[nH]c2ncnc(N3CCN(/C(=N/c4cccc(C(C)C)c4)NC#N)[C@@H](C)C3)c12
InChIInChI=1S/C23H28N8/c1-15(2)18-6-5-7-19(10-18)29-23(26-13-24)31-9-8-30(12-17(31)4)22-20-16(3)11-25-21(20)27-14-28-22/h5-7,10-11,14-15,17H,8-9,12H2,1-4H3,(H,26,29)(H,25,27,28)/t17-/m0/s1
InChIKeyMNWRMSXUTYDXNY-KRWDZBQOSA-N
MW416.53 g/mol
LogP3.66
Rot. Bonds3

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

(2S)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-(3-propan-2-ylphenyl)piperazine-1-carboximidamide (PubChem CID 25186128) has the molecular formula C23H28N8 and a molecular weight of 416.53 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-ylphenyl)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-ylphenyl)piperazine-1-carboximidamide
PubChem CID25186128
Molecular FormulaC23H28N8
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC Name(2S)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-(3-propan-2-ylphenyl)piperazine-1-carboximidamide
SMILESCc1c[nH]c2ncnc(N3CCN(/C(=N/c4cccc(C(C)C)c4)NC#N)[C@@H](C)C3)c12
InChIInChI=1S/C23H28N8/c1-15(2)18-6-5-7-19(10-18)29-23(26-13-24)31-9-8-30(12-17(31)4)22-20-16(3)11-25-21(20)27-14-28-22/h5-7,10-11,14-15,17H,8-9,12H2,1-4H3,(H,26,29)(H,25,27,28)/t17-/m0/s1
InChIKeyMNWRMSXUTYDXNY-KRWDZBQOSA-N
XLogP3.66
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-ylphenyl)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-ylphenyl)piperazine-1-carboximidamide (CID 25186128) is (2S)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-(3-propan-2-ylphenyl)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-ylphenyl)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-ylphenyl)piperazine-1-carboximidamide is Cc1c[nH]c2ncnc(N3CCN(/C(=N/c4cccc(C(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-ylphenyl)piperazine-1-carboximidamide?
The InChIKey is MNWRMSXUTYDXNY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N8/c1-15(2)18-6-5-7-19(10-18)29-23(26-13-24)31-9-8-30(12-17(31)4)22-20-16(3)11-25-21(20)27-14-28-22/h5-7,10-11,14-15,17H,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-ylphenyl)piperazine-1-carboximidamide?
(2S)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-(3-propan-2-ylphenyl)piperazine-1-carboximidamide has a molecular weight of 416.53 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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-ylphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 25186128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).