N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide

C23H26N8 — CID 72715463

IUPACN-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(c2ccc3nccnc3n2)CC1C(C)C
InChIInChI=1S/C23H26N8/c1-16(2)20-14-30(21-9-8-19-22(29-21)26-11-10-25-19)12-13-31(20)23(27-15-24)28-18-7-5-4-6-17(18)3/h4-11,16,20H,12-14H2,1-3H3,(H,27,28)
InChIKeyMMHLFRXOPOMMKB-UHFFFAOYSA-N
MW414.52 g/mol
LogP3.24
Rot. Bonds3

About N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide

N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide (PubChem CID 72715463) has the molecular formula C23H26N8 and a molecular weight of 414.52 g/mol. Its IUPAC name is N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide
PubChem CID72715463
Molecular FormulaC23H26N8
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC NameN-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(c2ccc3nccnc3n2)CC1C(C)C
InChIInChI=1S/C23H26N8/c1-16(2)20-14-30(21-9-8-19-22(29-21)26-11-10-25-19)12-13-31(20)23(27-15-24)28-18-7-5-4-6-17(18)3/h4-11,16,20H,12-14H2,1-3H3,(H,27,28)
InChIKeyMMHLFRXOPOMMKB-UHFFFAOYSA-N
XLogP3.24
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide?
The IUPAC name of N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide (CID 72715463) is N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide is Cc1ccccc1/N=C(\NC#N)N1CCN(c2ccc3nccnc3n2)CC1C(C)C.
What is the InChIKey of N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide?
The InChIKey is MMHLFRXOPOMMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8/c1-16(2)20-14-30(21-9-8-19-22(29-21)26-11-10-25-19)12-13-31(20)23(27-15-24)28-18-7-5-4-6-17(18)3/h4-11,16,20H,12-14H2,1-3H3,(H,27,28).
What are the key properties of N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide?
N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide has a molecular weight of 414.52 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 72715463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).