1-[4-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophen-2-yl]ethyl 2,2,2-trifluoroacetate

C21H23F3N6O3S — CID 134263252

IUPAC1-[4-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophen-2-yl]ethyl 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)c1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)cs1
InChIInChI=1S/C21H23F3N6O3S/c1-11(33-20(32)21(22,23)24)16-8-12(10-34-16)27-19(31)13-9-26-30-7-6-17(29-18(13)30)28-15-5-3-2-4-14(15)25/h6-11,14-15H,2-5,25H2,1H3,(H,27,31)(H,28,29)/t11?,14-,15+/m0/s1
InChIKeyUTELOSXLBAIWCR-YUIIUQSRSA-N
MW496.52 g/mol
LogP3.89
Rot. Bonds6

About 1-[4-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophen-2-yl]ethyl 2,2,2-trifluoroacetate

1-[4-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophen-2-yl]ethyl 2,2,2-trifluoroacetate (PubChem CID 134263252) has the molecular formula C21H23F3N6O3S and a molecular weight of 496.52 g/mol. Its IUPAC name is 1-[4-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophen-2-yl]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[4-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophen-2-yl]ethyl 2,2,2-trifluoroacetate
PubChem CID134263252
Molecular FormulaC21H23F3N6O3S
Molecular Weight496.52 g/mol
Exact Mass496.15
IUPAC Name1-[4-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophen-2-yl]ethyl 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)c1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)cs1
InChIInChI=1S/C21H23F3N6O3S/c1-11(33-20(32)21(22,23)24)16-8-12(10-34-16)27-19(31)13-9-26-30-7-6-17(29-18(13)30)28-15-5-3-2-4-14(15)25/h6-11,14-15H,2-5,25H2,1H3,(H,27,31)(H,28,29)/t11?,14-,15+/m0/s1
InChIKeyUTELOSXLBAIWCR-YUIIUQSRSA-N
XLogP3.89
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophen-2-yl]ethyl 2,2,2-trifluoroacetate with MolForge

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Related Compounds

5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-carbamoyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122515235
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-chloro-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 134263069
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122542279
5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-(1-pyridin-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122542225
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 134262641
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181634
5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-[3-carbamoyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 134262608
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methyl-3-pyrimidin-5-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181635
5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 146598719
N-[1-tert-butyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155267268
5-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-(3-carbamoyl-1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 134262594
N-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-5-[[(1S,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 159686135

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophen-2-yl]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-[4-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophen-2-yl]ethyl 2,2,2-trifluoroacetate (CID 134263252) is 1-[4-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophen-2-yl]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[4-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophen-2-yl]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-[4-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophen-2-yl]ethyl 2,2,2-trifluoroacetate is CC(OC(=O)C(F)(F)F)c1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)cs1.
What is the InChIKey of 1-[4-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophen-2-yl]ethyl 2,2,2-trifluoroacetate?
The InChIKey is UTELOSXLBAIWCR-YUIIUQSRSA-N. The full InChI is InChI=1S/C21H23F3N6O3S/c1-11(33-20(32)21(22,23)24)16-8-12(10-34-16)27-19(31)13-9-26-30-7-6-17(29-18(13)30)28-15-5-3-2-4-14(15)25/h6-11,14-15H,2-5,25H2,1H3,(H,27,31)(H,28,29)/t11?,14-,15+/m0/s1.
What are the key properties of 1-[4-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophen-2-yl]ethyl 2,2,2-trifluoroacetate?
1-[4-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophen-2-yl]ethyl 2,2,2-trifluoroacetate has a molecular weight of 496.52 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[[(1R,2S)-2-aminocyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophen-2-yl]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 134263252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).