[(1R,3S)-3-[3-[[2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate

C20H27N7O3 — CID 167293866

IUPAC[(1R,3S)-3-[3-[[2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3nccn4nc(CO)cc34)n[nH]2)C1
InChIInChI=1S/C20H27N7O3/c1-20(2,3)23-19(29)30-14-5-4-12(8-14)15-10-17(25-24-15)22-18-16-9-13(11-28)26-27(16)7-6-21-18/h6-7,9-10,12,14,28H,4-5,8,11H2,1-3H3,(H,23,29)(H2,21,22,24,25)/t12-,14+/m0/s1
InChIKeyLOIZSZBAQBVBQF-GXTWGEPZSA-N
MW413.48 g/mol
LogP2.85
Rot. Bonds5

About [(1R,3S)-3-[3-[[2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate

[(1R,3S)-3-[3-[[2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate (PubChem CID 167293866) has the molecular formula C20H27N7O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
PubChem CID167293866
Molecular FormulaC20H27N7O3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC Name[(1R,3S)-3-[3-[[2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3nccn4nc(CO)cc34)n[nH]2)C1
InChIInChI=1S/C20H27N7O3/c1-20(2,3)23-19(29)30-14-5-4-12(8-14)15-10-17(25-24-15)22-18-16-9-13(11-28)26-27(16)7-6-21-18/h6-7,9-10,12,14,28H,4-5,8,11H2,1-3H3,(H,23,29)(H2,21,22,24,25)/t12-,14+/m0/s1
InChIKeyLOIZSZBAQBVBQF-GXTWGEPZSA-N
XLogP2.85
TPSA129.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[3-[[2-[(ethylsulfonimidoyl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
CID 167293789
[3-[3-[[2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 167293693
[3-[3-[[2-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 167293924
[3-[3-[(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 167293698
[3-[3-[[2-[(4-methylpiperazin-1-yl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 167293707
[(1R,3S)-3-[3-[[2-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 167294495
[3-[3-[[2-[(methylsulfinimidoyl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 167293814
[(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
[(1S,3R)-3-[3-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 164880074
[(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-ethoxypyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 167293954
[(1R,3S)-3-[3-[[2-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 167293874

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate (CID 167293866) is [(1R,3S)-3-[3-[[2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3nccn4nc(CO)cc34)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate?
The InChIKey is LOIZSZBAQBVBQF-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H27N7O3/c1-20(2,3)23-19(29)30-14-5-4-12(8-14)15-10-17(25-24-15)22-18-16-9-13(11-28)26-27(16)7-6-21-18/h6-7,9-10,12,14,28H,4-5,8,11H2,1-3H3,(H,23,29)(H2,21,22,24,25)/t12-,14+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate?
[(1R,3S)-3-[3-[[2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate has a molecular weight of 413.48 g/mol, XLogP of 2.85, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate is sourced from PubChem (CID 167293866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).