tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C28H36FN7O5 — CID 146560048

About tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 146560048) has the molecular formula C28H36FN7O5 and a molecular weight of 569.64 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• PubChem CID: 146560048
• Molecular Formula: C28H36FN7O5
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.28
• IUPAC Name: tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)c1cc(Nc2cccn(C3CCC[C@@](C)(O)C3)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
• InChI: InChI=1S/C28H36FN7O5/c1-27(2,3)41-26(39)34(5)22-13-21(33-23-17(15-30-36(22)23)24(37)32-20-12-18(20)29)31-19-9-7-11-35(25(19)38)16-8-6-10-28(4,40)14-16/h7,9,11,13,15-16,18,20,40H,6,8,10,12,14H2,1-5H3,(H,31,33)(H,32,37)/t16?,18-,20+,28+/m0/s1
• InChIKey: QUIGVQBVHPLKMG-MEOXWITJSA-N
• XLogP: 3.71
• TPSA: 143.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 146560048) is tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Nc2cccn(C3CCC[C@@](C)(O)C3)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12.

What is the InChIKey of tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The InChIKey is QUIGVQBVHPLKMG-MEOXWITJSA-N. The full InChI is InChI=1S/C28H36FN7O5/c1-27(2,3)41-26(39)34(5)22-13-21(33-23-17(15-30-36(22)23)24(37)32-20-12-18(20)29)31-19-9-7-11-35(25(19)38)16-8-6-10-28(4,40)14-16/h7,9,11,13,15-16,18,20,40H,6,8,10,12,14H2,1-5H3,(H,31,33)(H,32,37)/t16?,18-,20+,28+/m0/s1.

What are the key properties of tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 569.64 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[[1-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 146560048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).