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

C20H21N7O — CID 140756671

IUPACN-[5-[4-[(cyclopropylmethylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
SMILES[C-]#[N+]c1cnc(Nc2cc(-c3ccc(CNCC4CC4)cc3OC)[nH]n2)cn1
InChIInChI=1S/C20H21N7O/c1-21-19-11-24-20(12-23-19)25-18-8-16(26-27-18)15-6-5-14(7-17(15)28-2)10-22-9-13-3-4-13/h5-8,11-13,22H,3-4,9-10H2,2H3,(H2,24,25,26,27)
InChIKeyREQNGZDWFAJQOS-UHFFFAOYSA-N
MW375.44 g/mol
LogP3.67
Rot. Bonds8

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

N-[5-[4-[(cyclopropylmethylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine (PubChem CID 140756671) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is N-[5-[4-[(cyclopropylmethylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine.

Molecular Properties

Compound NameN-[5-[4-[(cyclopropylmethylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
PubChem CID140756671
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC NameN-[5-[4-[(cyclopropylmethylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
SMILES[C-]#[N+]c1cnc(Nc2cc(-c3ccc(CNCC4CC4)cc3OC)[nH]n2)cn1
InChIInChI=1S/C20H21N7O/c1-21-19-11-24-20(12-23-19)25-18-8-16(26-27-18)15-6-5-14(7-17(15)28-2)10-22-9-13-3-4-13/h5-8,11-13,22H,3-4,9-10H2,2H3,(H2,24,25,26,27)
InChIKeyREQNGZDWFAJQOS-UHFFFAOYSA-N
XLogP3.67
TPSA92.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756669
5-isocyano-N-[5-[2-methoxy-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-1H-pyrazol-3-yl]pyrazin-2-amine
CID 140756679
5-isocyano-N-[5-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine
CID 140756685
N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;methane
CID 159678727
5-[[5-[4-[[(1-cyclopropyl-2-oxo-1-piperidin-4-ylethyl)amino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294766
5-[[5-[4-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 158433592
5-[[5-[2-methoxy-4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294740
5-[[5-[4-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294831
5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294648
N-[5-(2-fluoro-6-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756722
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107412254
5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294914

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(cyclopropylmethylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The IUPAC name of N-[5-[4-[(cyclopropylmethylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine (CID 140756671) is N-[5-[4-[(cyclopropylmethylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine.
What is the SMILES notation for N-[5-[4-[(cyclopropylmethylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The canonical SMILES for N-[5-[4-[(cyclopropylmethylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine is [C-]#[N+]c1cnc(Nc2cc(-c3ccc(CNCC4CC4)cc3OC)[nH]n2)cn1.
What is the InChIKey of N-[5-[4-[(cyclopropylmethylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The InChIKey is REQNGZDWFAJQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O/c1-21-19-11-24-20(12-23-19)25-18-8-16(26-27-18)15-6-5-14(7-17(15)28-2)10-22-9-13-3-4-13/h5-8,11-13,22H,3-4,9-10H2,2H3,(H2,24,25,26,27).
What are the key properties of N-[5-[4-[(cyclopropylmethylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
N-[5-[4-[(cyclopropylmethylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine has a molecular weight of 375.44 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(cyclopropylmethylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine is sourced from PubChem (CID 140756671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).