[(1S,2S,3S)-3-[3-[[8-chloro-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate

C21H25ClFN7O3 — CID 169142036

About [(1S,2S,3S)-3-[3-[[8-chloro-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate

[(1S,2S,3S)-3-[3-[[8-chloro-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 169142036) has the molecular formula C21H25ClFN7O3 and a molecular weight of 477.93 g/mol. Its IUPAC name is [(1S,2S,3S)-3-[3-[[8-chloro-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

• Compound Name: [(1S,2S,3S)-3-[3-[[8-chloro-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
• PubChem CID: 169142036
• Molecular Formula: C21H25ClFN7O3
• Molecular Weight: 477.93 g/mol
• Exact Mass: 477.17
• IUPAC Name: [(1S,2S,3S)-3-[3-[[8-chloro-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
• SMILES: COCc1cn2c(Nc3cc([C@@H]4CC[C@H](OC(=O)NC5(C)CC5)[C@H]4F)[nH]n3)ncc(Cl)c2n1
• InChI: InChI=1S/C21H25ClFN7O3/c1-21(5-6-21)27-20(31)33-15-4-3-12(17(15)23)14-7-16(29-28-14)26-19-24-8-13(22)18-25-11(10-32-2)9-30(18)19/h7-9,12,15,17H,3-6,10H2,1-2H3,(H,27,31)(H2,24,26,28,29)/t12-,15-,17-/m0/s1
• InChIKey: NBHSPESTHSKQEC-NUTKFTJISA-N
• XLogP: 3.86
• TPSA: 118.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.93
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S)-3-[3-[[8-chloro-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?

The IUPAC name of [(1S,2S,3S)-3-[3-[[8-chloro-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 169142036) is [(1S,2S,3S)-3-[3-[[8-chloro-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate.

What is the SMILES notation for [(1S,2S,3S)-3-[3-[[8-chloro-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?

The canonical SMILES for [(1S,2S,3S)-3-[3-[[8-chloro-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate is COCc1cn2c(Nc3cc([C@@H]4CC[C@H](OC(=O)NC5(C)CC5)[C@H]4F)[nH]n3)ncc(Cl)c2n1.

What is the InChIKey of [(1S,2S,3S)-3-[3-[[8-chloro-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?

The InChIKey is NBHSPESTHSKQEC-NUTKFTJISA-N. The full InChI is InChI=1S/C21H25ClFN7O3/c1-21(5-6-21)27-20(31)33-15-4-3-12(17(15)23)14-7-16(29-28-14)26-19-24-8-13(22)18-25-11(10-32-2)9-30(18)19/h7-9,12,15,17H,3-6,10H2,1-2H3,(H,27,31)(H2,24,26,28,29)/t12-,15-,17-/m0/s1.

What are the key properties of [(1S,2S,3S)-3-[3-[[8-chloro-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?

[(1S,2S,3S)-3-[3-[[8-chloro-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 477.93 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S)-3-[3-[[8-chloro-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 169142036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).