5-[[5-[2-(3-aminopropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

C18H18FN7O2 — CID 130299459

IUPAC5-[[5-[2-(3-aminopropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(F)cc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C18H18FN7O2/c1-27-14-5-11(19)6-15(28-4-2-3-20)18(14)13-7-16(26-25-13)24-17-10-22-12(8-21)9-23-17/h5-7,9-10H,2-4,20H2,1H3,(H2,23,24,25,26)
InChIKeyCAAWSPMLCMFRMK-UHFFFAOYSA-N
MW383.39 g/mol
LogP2.36
Rot. Bonds8

About 5-[[5-[2-(3-aminopropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[2-(3-aminopropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 130299459) has the molecular formula C18H18FN7O2 and a molecular weight of 383.39 g/mol. Its IUPAC name is 5-[[5-[2-(3-aminopropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[2-(3-aminopropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID130299459
Molecular FormulaC18H18FN7O2
Molecular Weight383.39 g/mol
Exact Mass383.15
IUPAC Name5-[[5-[2-(3-aminopropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(F)cc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C18H18FN7O2/c1-27-14-5-11(19)6-15(28-4-2-3-20)18(14)13-7-16(26-25-13)24-17-10-22-12(8-21)9-23-17/h5-7,9-10H,2-4,20H2,1H3,(H2,23,24,25,26)
InChIKeyCAAWSPMLCMFRMK-UHFFFAOYSA-N
XLogP2.36
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Prexasertib
CID 46700756
4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 42602949
ethyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-fluoro-3-methoxyphenoxy]propyl]carbamate
CID 130299467
1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-pyridin-2-ylpiperazine
CID 16189921
5-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
CID 71295646
US10010547, Example 28
CID 146047532
US10010547, Example 29
CID 146047533
US10010547, Example 33
CID 146047537
US10010547, Example 34
CID 146047538
US10010547, Example 35
CID 146047539
US10010547, Example 36
CID 146047540
US10010547, Example 42
CID 146047546

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-(3-aminopropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[2-(3-aminopropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (CID 130299459) is 5-[[5-[2-(3-aminopropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[2-(3-aminopropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[2-(3-aminopropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(F)cc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.
What is the InChIKey of 5-[[5-[2-(3-aminopropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is CAAWSPMLCMFRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN7O2/c1-27-14-5-11(19)6-15(28-4-2-3-20)18(14)13-7-16(26-25-13)24-17-10-22-12(8-21)9-23-17/h5-7,9-10H,2-4,20H2,1H3,(H2,23,24,25,26).
What are the key properties of 5-[[5-[2-(3-aminopropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[2-(3-aminopropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 383.39 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-(3-aminopropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 130299459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).