4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-cyclobutyl-2-methoxy-N-methylbenzamide

C27H27N7O3 — CID 171617455

IUPAC4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-cyclobutyl-2-methoxy-N-methylbenzamide
SMILESC=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)N(C)C3CCC3)c(OC)c2)cc1
InChIInChI=1S/C27H27N7O3/c1-4-22(35)31-18-11-8-16(9-12-18)24-23(25-26(28)29-15-30-34(25)32-24)17-10-13-20(21(14-17)37-3)27(36)33(2)19-6-5-7-19/h4,8-15,19H,1,5-7H2,2-3H3,(H,31,35)(H2,28,29,30)
InChIKeySIKFQSWIIXLUFQ-UHFFFAOYSA-N
MW497.56 g/mol
LogP3.80
Rot. Bonds7

About 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-cyclobutyl-2-methoxy-N-methylbenzamide

4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-cyclobutyl-2-methoxy-N-methylbenzamide (PubChem CID 171617455) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-cyclobutyl-2-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-cyclobutyl-2-methoxy-N-methylbenzamide
PubChem CID171617455
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-cyclobutyl-2-methoxy-N-methylbenzamide
SMILESC=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)N(C)C3CCC3)c(OC)c2)cc1
InChIInChI=1S/C27H27N7O3/c1-4-22(35)31-18-11-8-16(9-12-18)24-23(25-26(28)29-15-30-34(25)32-24)17-10-13-20(21(14-17)37-3)27(36)33(2)19-6-5-7-19/h4,8-15,19H,1,5-7H2,2-3H3,(H,31,35)(H2,28,29,30)
InChIKeySIKFQSWIIXLUFQ-UHFFFAOYSA-N
XLogP3.80
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-cyclobutyl-2-methoxy-N-methylbenzamide?
The IUPAC name of 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-cyclobutyl-2-methoxy-N-methylbenzamide (CID 171617455) is 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-cyclobutyl-2-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-cyclobutyl-2-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-cyclobutyl-2-methoxy-N-methylbenzamide is C=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)N(C)C3CCC3)c(OC)c2)cc1.
What is the InChIKey of 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-cyclobutyl-2-methoxy-N-methylbenzamide?
The InChIKey is SIKFQSWIIXLUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-4-22(35)31-18-11-8-16(9-12-18)24-23(25-26(28)29-15-30-34(25)32-24)17-10-13-20(21(14-17)37-3)27(36)33(2)19-6-5-7-19/h4,8-15,19H,1,5-7H2,2-3H3,(H,31,35)(H2,28,29,30).
What are the key properties of 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-cyclobutyl-2-methoxy-N-methylbenzamide?
4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-cyclobutyl-2-methoxy-N-methylbenzamide has a molecular weight of 497.56 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-cyclobutyl-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 171617455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).