[(1R,3S)-3-[3-[[2-(1-aminoethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

C21H28N8O2 — CID 167293760

IUPAC[(1R,3S)-3-[3-[[2-(1-aminoethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCC(N)c1cc2c(Nc3cc([C@H]4CC[C@@H](OC(=O)NC5(C)CC5)C4)[nH]n3)nccn2n1
InChIInChI=1S/C21H28N8O2/c1-12(22)15-10-17-19(23-7-8-29(17)28-15)24-18-11-16(26-27-18)13-3-4-14(9-13)31-20(30)25-21(2)5-6-21/h7-8,10-14H,3-6,9,22H2,1-2H3,(H,25,30)(H2,23,24,26,27)/t12?,13-,14+/m0/s1
InChIKeyZJUUSJLCBAKNHI-KFTPUPIBSA-N
MW424.51 g/mol
LogP3.13
Rot. Bonds6

About [(1R,3S)-3-[3-[[2-(1-aminoethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

[(1R,3S)-3-[3-[[2-(1-aminoethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 167293760) has the molecular formula C21H28N8O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(1-aminoethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(1-aminoethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
PubChem CID167293760
Molecular FormulaC21H28N8O2
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC Name[(1R,3S)-3-[3-[[2-(1-aminoethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCC(N)c1cc2c(Nc3cc([C@H]4CC[C@@H](OC(=O)NC5(C)CC5)C4)[nH]n3)nccn2n1
InChIInChI=1S/C21H28N8O2/c1-12(22)15-10-17-19(23-7-8-29(17)28-15)24-18-11-16(26-27-18)13-3-4-14(9-13)31-20(30)25-21(2)5-6-21/h7-8,10-14H,3-6,9,22H2,1-2H3,(H,25,30)(H2,23,24,26,27)/t12?,13-,14+/m0/s1
InChIKeyZJUUSJLCBAKNHI-KFTPUPIBSA-N
XLogP3.13
TPSA135.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[3-[[2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 167293693
[(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-(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-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 167294495
[(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
[3-[3-[(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 167293698
[(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
[(1S,2R,3S)-3-[3-[(2-cyclobutylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 169143604
[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-[(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,2S,3R)-3-[3-[(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 169142643
[(1R,3S)-3-[3-[[2-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
CID 167293866

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(1-aminoethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(1-aminoethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 167293760) is [(1R,3S)-3-[3-[[2-(1-aminoethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(1-aminoethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(1-aminoethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is CC(N)c1cc2c(Nc3cc([C@H]4CC[C@@H](OC(=O)NC5(C)CC5)C4)[nH]n3)nccn2n1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(1-aminoethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is ZJUUSJLCBAKNHI-KFTPUPIBSA-N. The full InChI is InChI=1S/C21H28N8O2/c1-12(22)15-10-17-19(23-7-8-29(17)28-15)24-18-11-16(26-27-18)13-3-4-14(9-13)31-20(30)25-21(2)5-6-21/h7-8,10-14H,3-6,9,22H2,1-2H3,(H,25,30)(H2,23,24,26,27)/t12?,13-,14+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(1-aminoethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
[(1R,3S)-3-[3-[[2-(1-aminoethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 424.51 g/mol, XLogP of 3.13, 6 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-(1-aminoethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 167293760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).