N-[5-[2-fluoro-6-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine

C22H25FN8O — CID 140756683

IUPACN-[5-[2-fluoro-6-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
SMILES[C-]#[N+]c1cnc(Nc2cc(-c3c(F)cc(N4CCN(C(C)C)CC4)cc3OC)[nH]n2)cn1
InChIInChI=1S/C22H25FN8O/c1-14(2)30-5-7-31(8-6-30)15-9-16(23)22(18(10-15)32-4)17-11-19(29-28-17)27-21-13-25-20(24-3)12-26-21/h9-14H,5-8H2,1-2,4H3,(H2,26,27,28,29)
InChIKeyPFARMMIQPGTWKI-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.84
Rot. Bonds6

About N-[5-[2-fluoro-6-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine

N-[5-[2-fluoro-6-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine (PubChem CID 140756683) has the molecular formula C22H25FN8O and a molecular weight of 436.50 g/mol. Its IUPAC name is N-[5-[2-fluoro-6-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine.

Molecular Properties

Compound NameN-[5-[2-fluoro-6-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
PubChem CID140756683
Molecular FormulaC22H25FN8O
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC NameN-[5-[2-fluoro-6-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
SMILES[C-]#[N+]c1cnc(Nc2cc(-c3c(F)cc(N4CCN(C(C)C)CC4)cc3OC)[nH]n2)cn1
InChIInChI=1S/C22H25FN8O/c1-14(2)30-5-7-31(8-6-30)15-9-16(23)22(18(10-15)32-4)17-11-19(29-28-17)27-21-13-25-20(24-3)12-26-21/h9-14H,5-8H2,1-2,4H3,(H2,26,27,28,29)
InChIKeyPFARMMIQPGTWKI-UHFFFAOYSA-N
XLogP3.84
TPSA86.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
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
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-[4-(3,3-dimethylpiperazin-1-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756708
N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;methane
CID 159678727
N-[5-(5-chloro-2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756678
N-[5-[4-[(cyclopropylmethylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756671
N-[5-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756669
[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]hydrazine
CID 91547885
5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294914
2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 25218616
1-(3-methoxy-4-nitrosophenyl)-4-propan-2-ylpiperazine
CID 88972457
5-[[5-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride
CID 142751525

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-fluoro-6-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The IUPAC name of N-[5-[2-fluoro-6-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine (CID 140756683) is N-[5-[2-fluoro-6-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine.
What is the SMILES notation for N-[5-[2-fluoro-6-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The canonical SMILES for N-[5-[2-fluoro-6-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine is [C-]#[N+]c1cnc(Nc2cc(-c3c(F)cc(N4CCN(C(C)C)CC4)cc3OC)[nH]n2)cn1.
What is the InChIKey of N-[5-[2-fluoro-6-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The InChIKey is PFARMMIQPGTWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O/c1-14(2)30-5-7-31(8-6-30)15-9-16(23)22(18(10-15)32-4)17-11-19(29-28-17)27-21-13-25-20(24-3)12-26-21/h9-14H,5-8H2,1-2,4H3,(H2,26,27,28,29).
What are the key properties of N-[5-[2-fluoro-6-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
N-[5-[2-fluoro-6-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine has a molecular weight of 436.50 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-fluoro-6-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine is sourced from PubChem (CID 140756683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).