N-[1-[3-(1-aminoethenyl)-2-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]-3-(2,2,2-trifluoroethyl)cyclobutan-1-amine

C21H26F3N5 — CID 172615190

IUPACN-[1-[3-(1-aminoethenyl)-2-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]-3-(2,2,2-trifluoroethyl)cyclobutan-1-amine
SMILESC=C(N)c1c(CCC2CC2)nn2c(C(=C)NC3CC(CC(F)(F)F)C3)ccnc12
InChIInChI=1S/C21H26F3N5/c1-12(25)19-17(6-5-14-3-4-14)28-29-18(7-8-26-20(19)29)13(2)27-16-9-15(10-16)11-21(22,23)24/h7-8,14-16,27H,1-6,9-11,25H2
InChIKeyHWOPUSRLXPORCE-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.29
Rot. Bonds8

About N-[1-[3-(1-aminoethenyl)-2-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]-3-(2,2,2-trifluoroethyl)cyclobutan-1-amine

N-[1-[3-(1-aminoethenyl)-2-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]-3-(2,2,2-trifluoroethyl)cyclobutan-1-amine (PubChem CID 172615190) has the molecular formula C21H26F3N5 and a molecular weight of 405.47 g/mol. Its IUPAC name is N-[1-[3-(1-aminoethenyl)-2-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]-3-(2,2,2-trifluoroethyl)cyclobutan-1-amine.

Molecular Properties

Compound NameN-[1-[3-(1-aminoethenyl)-2-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]-3-(2,2,2-trifluoroethyl)cyclobutan-1-amine
PubChem CID172615190
Molecular FormulaC21H26F3N5
Molecular Weight405.47 g/mol
Exact Mass405.21
IUPAC NameN-[1-[3-(1-aminoethenyl)-2-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]-3-(2,2,2-trifluoroethyl)cyclobutan-1-amine
SMILESC=C(N)c1c(CCC2CC2)nn2c(C(=C)NC3CC(CC(F)(F)F)C3)ccnc12
InChIInChI=1S/C21H26F3N5/c1-12(25)19-17(6-5-14-3-4-14)28-29-18(7-8-26-20(19)29)13(2)27-16-9-15(10-16)11-21(22,23)24/h7-8,14-16,27H,1-6,9-11,25H2
InChIKeyHWOPUSRLXPORCE-UHFFFAOYSA-N
XLogP4.29
TPSA68.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[3-(1-aminoethenyl)-2-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]-3-(2,2,2-trifluoroethyl)cyclobutan-1-amine with MolForge

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Related Compounds

2-cyclopropyl-7-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-3,7-dicarboxamide
CID 172615470
3-cyano-2-(hydroxymethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 172615446
7-N-cyclohexyl-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxamide
CID 172615494
3-bromo-2-(cyclopropylmethoxy)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 172615282
3-bromo-2-(bromomethyl)-N-[3-(trifluoromethoxy)cyclobutyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 172615126
7-N-(3,3-difluorocyclobutyl)-2-(propan-2-yloxymethyl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxamide
CID 172615168
7-N-(2,3-dihydro-1H-inden-2-yl)-2-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3,7-dicarboxamide
CID 172615187
7-N-(3,3-difluorocyclobutyl)-2-methylpyrazolo[1,5-a]pyrimidine-3,7-dicarboxamide
CID 172615614
2-(methoxymethyl)-7-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidine-3,7-dicarboxamide
CID 172615225
7-N-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxamide
CID 172615556
7-N-(3,3-difluorocyclobutyl)-2-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxamide
CID 172615593
3,3-difluoro-N-[1-[2-[methyl(propyl)boranyl]pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]cyclobutan-1-amine
CID 172615509

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(1-aminoethenyl)-2-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]-3-(2,2,2-trifluoroethyl)cyclobutan-1-amine?
The IUPAC name of N-[1-[3-(1-aminoethenyl)-2-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]-3-(2,2,2-trifluoroethyl)cyclobutan-1-amine (CID 172615190) is N-[1-[3-(1-aminoethenyl)-2-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]-3-(2,2,2-trifluoroethyl)cyclobutan-1-amine.
What is the SMILES notation for N-[1-[3-(1-aminoethenyl)-2-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]-3-(2,2,2-trifluoroethyl)cyclobutan-1-amine?
The canonical SMILES for N-[1-[3-(1-aminoethenyl)-2-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]-3-(2,2,2-trifluoroethyl)cyclobutan-1-amine is C=C(N)c1c(CCC2CC2)nn2c(C(=C)NC3CC(CC(F)(F)F)C3)ccnc12.
What is the InChIKey of N-[1-[3-(1-aminoethenyl)-2-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]-3-(2,2,2-trifluoroethyl)cyclobutan-1-amine?
The InChIKey is HWOPUSRLXPORCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5/c1-12(25)19-17(6-5-14-3-4-14)28-29-18(7-8-26-20(19)29)13(2)27-16-9-15(10-16)11-21(22,23)24/h7-8,14-16,27H,1-6,9-11,25H2.
What are the key properties of N-[1-[3-(1-aminoethenyl)-2-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]-3-(2,2,2-trifluoroethyl)cyclobutan-1-amine?
N-[1-[3-(1-aminoethenyl)-2-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]-3-(2,2,2-trifluoroethyl)cyclobutan-1-amine has a molecular weight of 405.47 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(1-aminoethenyl)-2-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-7-yl]ethenyl]-3-(2,2,2-trifluoroethyl)cyclobutan-1-amine is sourced from PubChem (CID 172615190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).