1-[3-amino-6-[3-cyano-4-(4-pyrrolidin-1-ylbutoxy)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide

C23H26N8O2 — CID 176895407

IUPAC1-[3-amino-6-[3-cyano-4-(4-pyrrolidin-1-ylbutoxy)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide
SMILESN#Cc1cc(-c2cnc(N)c(-n3cc(C(N)=O)cn3)n2)ccc1OCCCCN1CCCC1
InChIInChI=1S/C23H26N8O2/c24-12-17-11-16(5-6-20(17)33-10-4-3-9-30-7-1-2-8-30)19-14-27-21(25)23(29-19)31-15-18(13-28-31)22(26)32/h5-6,11,13-15H,1-4,7-10H2,(H2,25,27)(H2,26,32)
InChIKeyFHIUPDKYGFBESM-UHFFFAOYSA-N
MW446.52 g/mol
LogP2.14
Rot. Bonds9

About 1-[3-amino-6-[3-cyano-4-(4-pyrrolidin-1-ylbutoxy)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide

1-[3-amino-6-[3-cyano-4-(4-pyrrolidin-1-ylbutoxy)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide (PubChem CID 176895407) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-[3-amino-6-[3-cyano-4-(4-pyrrolidin-1-ylbutoxy)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-amino-6-[3-cyano-4-(4-pyrrolidin-1-ylbutoxy)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide
PubChem CID176895407
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name1-[3-amino-6-[3-cyano-4-(4-pyrrolidin-1-ylbutoxy)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide
SMILESN#Cc1cc(-c2cnc(N)c(-n3cc(C(N)=O)cn3)n2)ccc1OCCCCN1CCCC1
InChIInChI=1S/C23H26N8O2/c24-12-17-11-16(5-6-20(17)33-10-4-3-9-30-7-1-2-8-30)19-14-27-21(25)23(29-19)31-15-18(13-28-31)22(26)32/h5-6,11,13-15H,1-4,7-10H2,(H2,25,27)(H2,26,32)
InChIKeyFHIUPDKYGFBESM-UHFFFAOYSA-N
XLogP2.14
TPSA148.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[5-cyano-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70496955
N-[3-(5-cyano-2-methoxyphenyl)-1-[(1-hydroxycyclopentyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497879
US10307426, Example 1
CID 135379130
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(cyanomethoxy)phenyl]methyl]pyrazole-4-carboxamide
CID 58081309
N-(3-(5-cyano-2-methoxyphenyl)-1-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66851747
2-(Oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
CID 71295093
2-(Oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
CID 71295163
2-(Oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile
CID 71295166
2-(Oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile
CID 71295235
2-(Oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile
CID 71295254
2-(Oxan-4-yloxy)-5-[2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
CID 71295556
2-(Oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile
CID 71295592

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-[3-cyano-4-(4-pyrrolidin-1-ylbutoxy)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-[3-amino-6-[3-cyano-4-(4-pyrrolidin-1-ylbutoxy)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide (CID 176895407) is 1-[3-amino-6-[3-cyano-4-(4-pyrrolidin-1-ylbutoxy)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[3-amino-6-[3-cyano-4-(4-pyrrolidin-1-ylbutoxy)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[3-amino-6-[3-cyano-4-(4-pyrrolidin-1-ylbutoxy)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide is N#Cc1cc(-c2cnc(N)c(-n3cc(C(N)=O)cn3)n2)ccc1OCCCCN1CCCC1.
What is the InChIKey of 1-[3-amino-6-[3-cyano-4-(4-pyrrolidin-1-ylbutoxy)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide?
The InChIKey is FHIUPDKYGFBESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2/c24-12-17-11-16(5-6-20(17)33-10-4-3-9-30-7-1-2-8-30)19-14-27-21(25)23(29-19)31-15-18(13-28-31)22(26)32/h5-6,11,13-15H,1-4,7-10H2,(H2,25,27)(H2,26,32).
What are the key properties of 1-[3-amino-6-[3-cyano-4-(4-pyrrolidin-1-ylbutoxy)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide?
1-[3-amino-6-[3-cyano-4-(4-pyrrolidin-1-ylbutoxy)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide has a molecular weight of 446.52 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-[3-cyano-4-(4-pyrrolidin-1-ylbutoxy)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 176895407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).