[(1R,3S)-3-[3-[[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate

C21H30N6O3 — CID 168895210

IUPAC[(1R,3S)-3-[3-[[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
SMILESCC(C)(O)c1cnc(Nc2cc([C@H]3CC[C@@H](OC(=O)N4CCC4(C)C)C3)[nH]n2)cn1
InChIInChI=1S/C21H30N6O3/c1-20(2)7-8-27(20)19(28)30-14-6-5-13(9-14)15-10-17(26-25-15)24-18-12-22-16(11-23-18)21(3,4)29/h10-14,29H,5-9H2,1-4H3,(H2,23,24,25,26)/t13-,14+/m0/s1
InChIKeyMYRRDEKLMGQWHH-UONOGXRCSA-N
MW414.51 g/mol
LogP3.43
Rot. Bonds5

About [(1R,3S)-3-[3-[[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate

[(1R,3S)-3-[3-[[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate (PubChem CID 168895210) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
PubChem CID168895210
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Name[(1R,3S)-3-[3-[[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
SMILESCC(C)(O)c1cnc(Nc2cc([C@H]3CC[C@@H](OC(=O)N4CCC4(C)C)C3)[nH]n2)cn1
InChIInChI=1S/C21H30N6O3/c1-20(2)7-8-27(20)19(28)30-14-6-5-13(9-14)15-10-17(26-25-15)24-18-12-22-16(11-23-18)21(3,4)29/h10-14,29H,5-9H2,1-4H3,(H2,23,24,25,26)/t13-,14+/m0/s1
InChIKeyMYRRDEKLMGQWHH-UONOGXRCSA-N
XLogP3.43
TPSA116.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1R,3S)-3-[3-[[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate with MolForge

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Related Compounds

[3-[3-[(5-ethylpyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
CID 168894858
[(1R,3S)-3-[3-[[2-(5-ethoxy-2-formyl-3-hydroxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
CID 176998141
[(1R,3S)-3-[3-[[2-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 167293718
[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2-ethyl-2-methylazetidine-1-carboxylate
CID 154616568
[(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] (3R,4S)-3,4-difluoropyrrolidine-1-carboxylate
CID 177068084
[3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2,2-trifluoroethyl)carbamate;ethane
CID 168894876
[(1R,3S)-3-[3-[[2-(2-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 167293864
[(1R,3S)-3-[3-[[3-(methylamino)-1,2,4-triazin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 168895214
[(1R,3S)-3-[3-[(3-methoxy-1,2,4-triazin-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 168895247
[(1R,3S)-3-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-cyclobutylcarbamate
CID 168894960
[3-[3-[(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 167293698
[(1R,3S)-3-[3-[(2-ethoxypyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 167293954

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate?
The IUPAC name of [(1R,3S)-3-[3-[[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate (CID 168895210) is [(1R,3S)-3-[3-[[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate.
What is the SMILES notation for [(1R,3S)-3-[3-[[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate?
The canonical SMILES for [(1R,3S)-3-[3-[[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate is CC(C)(O)c1cnc(Nc2cc([C@H]3CC[C@@H](OC(=O)N4CCC4(C)C)C3)[nH]n2)cn1.
What is the InChIKey of [(1R,3S)-3-[3-[[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate?
The InChIKey is MYRRDEKLMGQWHH-UONOGXRCSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-20(2)7-8-27(20)19(28)30-14-6-5-13(9-14)15-10-17(26-25-15)24-18-12-22-16(11-23-18)21(3,4)29/h10-14,29H,5-9H2,1-4H3,(H2,23,24,25,26)/t13-,14+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate?
[(1R,3S)-3-[3-[[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate is sourced from PubChem (CID 168895210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).