[(1S,2R,4R)-4-[1-[[5-[[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-1H-pyrazol-3-yl]amino]-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-7-yl]methyl]-3-[[8-(1,5-dimethylpyrazol-4-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

C48H54F2N16O6 — CID 169142173

About [(1S,2R,4R)-4-[1-[[5-[[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-1H-pyrazol-3-yl]amino]-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-7-yl]methyl]-3-[[8-(1,5-dimethylpyrazol-4-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

[(1S,2R,4R)-4-[1-[[5-[[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-1H-pyrazol-3-yl]amino]-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-7-yl]methyl]-3-[[8-(1,5-dimethylpyrazol-4-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (PubChem CID 169142173) has the molecular formula C48H54F2N16O6 and a molecular weight of 989.06 g/mol. Its IUPAC name is [(1S,2R,4R)-4-[1-[[5-[[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-1H-pyrazol-3-yl]amino]-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-7-yl]methyl]-3-[[8-(1,5-dimethylpyrazol-4-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

Molecular Properties

• Compound Name: [(1S,2R,4R)-4-[1-[[5-[[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-1H-pyrazol-3-yl]amino]-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-7-yl]methyl]-3-[[8-(1,5-dimethylpyrazol-4-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
• PubChem CID: 169142173
• Molecular Formula: C48H54F2N16O6
• Molecular Weight: 989.06 g/mol
• Exact Mass: 988.44
• IUPAC Name: [(1S,2R,4R)-4-[1-[[5-[[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-1H-pyrazol-3-yl]amino]-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-7-yl]methyl]-3-[[8-(1,5-dimethylpyrazol-4-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
• SMILES: COCc1cn2c(Nc3cc([C@@H]4OC[C@H](OC(=O)NC56CC(C5)C6)[C@H]4F)[nH]n3)nc(Cn3nc(Nc4nc(C)c(-c5cnn(C)c5C)c5nccn45)cc3[C@H]3C[C@@H](F)[C@@H](OC(=O)NC45CC(C4)C5)C3)cc2n1
• InChI: InChI=1S/C48H54F2N16O6/c1-23-39(30-18-52-63(3)24(30)2)42-51-5-6-64(42)43(53-23)57-37-11-33(27-7-31(49)34(8-27)71-45(67)58-47-12-25(13-47)14-47)66(62-37)20-28-9-38-54-29(21-69-4)19-65(38)44(55-28)56-36-10-32(60-61-36)41-40(50)35(22-70-41)72-46(68)59-48-15-26(16-48)17-48/h5-6,9-11,18-19,25-27,31,34-35,40-41H,7-8,12-17,20-22H2,1-4H3,(H,58,67)(H,59,68)(H,53,57,62)(H2,55,56,60,61)/t25?,26?,27-,31+,34-,35-,40+,41-,47?,48?/m0/s1
• InChIKey: IURQSFOSENFDTP-JPUZJFTGSA-N
• XLogP: 6.31
• TPSA: 243.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.06
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-4-[1-[[5-[[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-1H-pyrazol-3-yl]amino]-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-7-yl]methyl]-3-[[8-(1,5-dimethylpyrazol-4-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

The IUPAC name of [(1S,2R,4R)-4-[1-[[5-[[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-1H-pyrazol-3-yl]amino]-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-7-yl]methyl]-3-[[8-(1,5-dimethylpyrazol-4-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (CID 169142173) is [(1S,2R,4R)-4-[1-[[5-[[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-1H-pyrazol-3-yl]amino]-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-7-yl]methyl]-3-[[8-(1,5-dimethylpyrazol-4-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

What is the SMILES notation for [(1S,2R,4R)-4-[1-[[5-[[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-1H-pyrazol-3-yl]amino]-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-7-yl]methyl]-3-[[8-(1,5-dimethylpyrazol-4-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

The canonical SMILES for [(1S,2R,4R)-4-[1-[[5-[[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-1H-pyrazol-3-yl]amino]-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-7-yl]methyl]-3-[[8-(1,5-dimethylpyrazol-4-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is COCc1cn2c(Nc3cc([C@@H]4OC[C@H](OC(=O)NC56CC(C5)C6)[C@H]4F)[nH]n3)nc(Cn3nc(Nc4nc(C)c(-c5cnn(C)c5C)c5nccn45)cc3[C@H]3C[C@@H](F)[C@@H](OC(=O)NC45CC(C4)C5)C3)cc2n1.

What is the InChIKey of [(1S,2R,4R)-4-[1-[[5-[[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-1H-pyrazol-3-yl]amino]-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-7-yl]methyl]-3-[[8-(1,5-dimethylpyrazol-4-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

The InChIKey is IURQSFOSENFDTP-JPUZJFTGSA-N. The full InChI is InChI=1S/C48H54F2N16O6/c1-23-39(30-18-52-63(3)24(30)2)42-51-5-6-64(42)43(53-23)57-37-11-33(27-7-31(49)34(8-27)71-45(67)58-47-12-25(13-47)14-47)66(62-37)20-28-9-38-54-29(21-69-4)19-65(38)44(55-28)56-36-10-32(60-61-36)41-40(50)35(22-70-41)72-46(68)59-48-15-26(16-48)17-48/h5-6,9-11,18-19,25-27,31,34-35,40-41H,7-8,12-17,20-22H2,1-4H3,(H,58,67)(H,59,68)(H,53,57,62)(H2,55,56,60,61)/t25?,26?,27-,31+,34-,35-,40+,41-,47?,48?/m0/s1.

What are the key properties of [(1S,2R,4R)-4-[1-[[5-[[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-1H-pyrazol-3-yl]amino]-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-7-yl]methyl]-3-[[8-(1,5-dimethylpyrazol-4-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?

[(1S,2R,4R)-4-[1-[[5-[[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-1H-pyrazol-3-yl]amino]-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-7-yl]methyl]-3-[[8-(1,5-dimethylpyrazol-4-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate has a molecular weight of 989.06 g/mol, XLogP of 6.31, 15 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4R)-4-[1-[[5-[[5-[(2S,3S,4S)-4-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-3-fluorooxolan-2-yl]-1H-pyrazol-3-yl]amino]-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-7-yl]methyl]-3-[[8-(1,5-dimethylpyrazol-4-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]amino]pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is sourced from PubChem (CID 169142173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).