[3-[3-[[2-[(methylsulfinimidoyl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C20H28N8O2S — CID 167293814

IUPAC[3-[3-[[2-[(methylsulfinimidoyl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILES[H]/N=S(\C)Cc1cc2c(Nc3cc(C4CCC(OC(=O)NC(C)C)C4)[nH]n3)nccn2n1
InChIInChI=1S/C20H28N8O2S/c1-12(2)23-20(29)30-15-5-4-13(8-15)16-10-18(26-25-16)24-19-17-9-14(11-31(3)21)27-28(17)7-6-22-19/h6-7,9-10,12-13,15,21H,4-5,8,11H2,1-3H3,(H,23,29)(H2,22,24,25,26)
InChIKeyBJENKKBCGJTQPC-UHFFFAOYSA-N
MW444.57 g/mol
LogP3.48
Rot. Bonds7

About [3-[3-[[2-[(methylsulfinimidoyl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[3-[3-[[2-[(methylsulfinimidoyl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 167293814) has the molecular formula C20H28N8O2S and a molecular weight of 444.57 g/mol. Its IUPAC name is [3-[3-[[2-[(methylsulfinimidoyl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[3-[3-[[2-[(methylsulfinimidoyl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID167293814
Molecular FormulaC20H28N8O2S
Molecular Weight444.57 g/mol
Exact Mass444.21
IUPAC Name[3-[3-[[2-[(methylsulfinimidoyl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILES[H]/N=S(\C)Cc1cc2c(Nc3cc(C4CCC(OC(=O)NC(C)C)C4)[nH]n3)nccn2n1
InChIInChI=1S/C20H28N8O2S/c1-12(2)23-20(29)30-15-5-4-13(8-15)16-10-18(26-25-16)24-19-17-9-14(11-31(3)21)27-28(17)7-6-22-19/h6-7,9-10,12-13,15,21H,4-5,8,11H2,1-3H3,(H,23,29)(H2,22,24,25,26)
InChIKeyBJENKKBCGJTQPC-UHFFFAOYSA-N
XLogP3.48
TPSA133.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[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
[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
[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-(hydroxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
CID 167293866
[(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
[(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-[[2-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 167294495
[(1S,2R,4R)-2-fluoro-4-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 169143416
[(3S,5S)-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
CID 171719062
[3-[3-[[2-[(ethylsulfonimidoyl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
CID 167293789

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[2-[(methylsulfinimidoyl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [3-[3-[[2-[(methylsulfinimidoyl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 167293814) is [3-[3-[[2-[(methylsulfinimidoyl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [3-[3-[[2-[(methylsulfinimidoyl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [3-[3-[[2-[(methylsulfinimidoyl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is [H]/N=S(\C)Cc1cc2c(Nc3cc(C4CCC(OC(=O)NC(C)C)C4)[nH]n3)nccn2n1.
What is the InChIKey of [3-[3-[[2-[(methylsulfinimidoyl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is BJENKKBCGJTQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O2S/c1-12(2)23-20(29)30-15-5-4-13(8-15)16-10-18(26-25-16)24-19-17-9-14(11-31(3)21)27-28(17)7-6-22-19/h6-7,9-10,12-13,15,21H,4-5,8,11H2,1-3H3,(H,23,29)(H2,22,24,25,26).
What are the key properties of [3-[3-[[2-[(methylsulfinimidoyl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
[3-[3-[[2-[(methylsulfinimidoyl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 444.57 g/mol, XLogP of 3.48, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[2-[(methylsulfinimidoyl)methyl]pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 167293814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).