[(1R,3S)-3-[3-[[3-methyl-5-(methylcarbamoyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

C21H27N7O3 — CID 176725922

About [(1R,3S)-3-[3-[[3-methyl-5-(methylcarbamoyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

[(1R,3S)-3-[3-[[3-methyl-5-(methylcarbamoyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (PubChem CID 176725922) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[3-methyl-5-(methylcarbamoyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[3-[[3-methyl-5-(methylcarbamoyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
• PubChem CID: 176725922
• Molecular Formula: C21H27N7O3
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.22
• IUPAC Name: [(1R,3S)-3-[3-[[3-methyl-5-(methylcarbamoyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
• SMILES: CNC(=O)c1cnc(Nc2cc([C@H]3CC[C@@H](OC(=O)NC45CC(C4)C5)C3)[nH]n2)c(C)n1
• InChI: InChI=1S/C21H27N7O3/c1-11-18(23-10-16(24-11)19(29)22-2)25-17-6-15(27-28-17)13-3-4-14(5-13)31-20(30)26-21-7-12(8-21)9-21/h6,10,12-14H,3-5,7-9H2,1-2H3,(H,22,29)(H,26,30)(H2,23,25,27,28)/t12?,13-,14+,21?/m0/s1
• InChIKey: CDEAKFUSEGXXHN-QQNCWREASA-N
• XLogP: 2.53
• TPSA: 133.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[3-methyl-5-(methylcarbamoyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

The IUPAC name of [(1R,3S)-3-[3-[[3-methyl-5-(methylcarbamoyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (CID 176725922) is [(1R,3S)-3-[3-[[3-methyl-5-(methylcarbamoyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

What is the SMILES notation for [(1R,3S)-3-[3-[[3-methyl-5-(methylcarbamoyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

The canonical SMILES for [(1R,3S)-3-[3-[[3-methyl-5-(methylcarbamoyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is CNC(=O)c1cnc(Nc2cc([C@H]3CC[C@@H](OC(=O)NC45CC(C4)C5)C3)[nH]n2)c(C)n1.

What is the InChIKey of [(1R,3S)-3-[3-[[3-methyl-5-(methylcarbamoyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

The InChIKey is CDEAKFUSEGXXHN-QQNCWREASA-N. The full InChI is InChI=1S/C21H27N7O3/c1-11-18(23-10-16(24-11)19(29)22-2)25-17-6-15(27-28-17)13-3-4-14(5-13)31-20(30)26-21-7-12(8-21)9-21/h6,10,12-14H,3-5,7-9H2,1-2H3,(H,22,29)(H,26,30)(H2,23,25,27,28)/t12?,13-,14+,21?/m0/s1.

What are the key properties of [(1R,3S)-3-[3-[[3-methyl-5-(methylcarbamoyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

[(1R,3S)-3-[3-[[3-methyl-5-(methylcarbamoyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate has a molecular weight of 425.49 g/mol, XLogP of 2.53, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[3-[[3-methyl-5-(methylcarbamoyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is sourced from PubChem (CID 176725922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).