N-[5-[4-(3,3-dimethylpiperazin-1-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine

C21H24N8O — CID 140756708

IUPACN-[5-[4-(3,3-dimethylpiperazin-1-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
SMILES[C-]#[N+]c1cnc(Nc2cc(-c3ccc(N4CCNC(C)(C)C4)cc3OC)[nH]n2)cn1
InChIInChI=1S/C21H24N8O/c1-21(2)13-29(8-7-25-21)14-5-6-15(17(9-14)30-4)16-10-18(28-27-16)26-20-12-23-19(22-3)11-24-20/h5-6,9-12,25H,7-8,13H2,1-2,4H3,(H2,24,26,27,28)
InChIKeyQNOHEIBIBWEXHB-UHFFFAOYSA-N
MW404.48 g/mol
LogP3.36
Rot. Bonds5

About N-[5-[4-(3,3-dimethylpiperazin-1-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine

N-[5-[4-(3,3-dimethylpiperazin-1-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine (PubChem CID 140756708) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is N-[5-[4-(3,3-dimethylpiperazin-1-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine.

Molecular Properties

Compound NameN-[5-[4-(3,3-dimethylpiperazin-1-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
PubChem CID140756708
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC NameN-[5-[4-(3,3-dimethylpiperazin-1-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
SMILES[C-]#[N+]c1cnc(Nc2cc(-c3ccc(N4CCNC(C)(C)C4)cc3OC)[nH]n2)cn1
InChIInChI=1S/C21H24N8O/c1-21(2)13-29(8-7-25-21)14-5-6-15(17(9-14)30-4)16-10-18(28-27-16)26-20-12-23-19(22-3)11-24-20/h5-6,9-12,25H,7-8,13H2,1-2,4H3,(H2,24,26,27,28)
InChIKeyQNOHEIBIBWEXHB-UHFFFAOYSA-N
XLogP3.36
TPSA95.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2-fluoro-6-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756722
N-[5-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756669
N-[5-[4-[(cyclopropylmethylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756671
5-isocyano-N-[5-[2-methoxy-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-1H-pyrazol-3-yl]pyrazin-2-amine
CID 140756679
N-[5-[2-fluoro-6-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756683
5-isocyano-N-[5-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine
CID 140756685
5-[[5-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride
CID 142751525
5-[[5-[4-(3-fluoro-1-methylazetidin-3-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294792
5-bromo-2-isocyanopyridine;tert-butyl 4-[4-(3-amino-1H-pyrazol-5-yl)-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate;6-isocyano-N-[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]pyridin-3-amine;6-isocyano-N-[5-(2-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]pyridin-3-amine
CID 158691392
5-[[5-[2-methoxy-4-[[(1R)-3-(methylamino)cyclopentyl]amino]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 166726460
5-[[5-[2-methoxy-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294952
1-(2-methoxy-5-methylphenyl)-3,3-dimethylpiperazine
CID 64926759

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(3,3-dimethylpiperazin-1-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The IUPAC name of N-[5-[4-(3,3-dimethylpiperazin-1-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine (CID 140756708) is N-[5-[4-(3,3-dimethylpiperazin-1-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine.
What is the SMILES notation for N-[5-[4-(3,3-dimethylpiperazin-1-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The canonical SMILES for N-[5-[4-(3,3-dimethylpiperazin-1-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine is [C-]#[N+]c1cnc(Nc2cc(-c3ccc(N4CCNC(C)(C)C4)cc3OC)[nH]n2)cn1.
What is the InChIKey of N-[5-[4-(3,3-dimethylpiperazin-1-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The InChIKey is QNOHEIBIBWEXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O/c1-21(2)13-29(8-7-25-21)14-5-6-15(17(9-14)30-4)16-10-18(28-27-16)26-20-12-23-19(22-3)11-24-20/h5-6,9-12,25H,7-8,13H2,1-2,4H3,(H2,24,26,27,28).
What are the key properties of N-[5-[4-(3,3-dimethylpiperazin-1-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
N-[5-[4-(3,3-dimethylpiperazin-1-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine has a molecular weight of 404.48 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(3,3-dimethylpiperazin-1-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine is sourced from PubChem (CID 140756708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).