[(1S,2R,3S)-3-[3-[[2-(azetidin-1-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate

C22H29FN8O2 — CID 169143103

IUPAC[(1S,2R,3S)-3-[3-[[2-(azetidin-1-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@H]1CC[C@@H](c2cc(Nc3nccc4nc(CN5CCC5)cn34)n[nH]2)[C@H]1F
InChIInChI=1S/C22H29FN8O2/c1-13(2)25-22(32)33-17-5-4-15(20(17)23)16-10-18(29-28-16)27-21-24-7-6-19-26-14(12-31(19)21)11-30-8-3-9-30/h6-7,10,12-13,15,17,20H,3-5,8-9,11H2,1-2H3,(H,25,32)(H2,24,27,28,29)/t15-,17-,20+/m0/s1
InChIKeyYJXLQKHETVAOMD-RIFZZMRRSA-N
MW456.53 g/mol
LogP3.12
Rot. Bonds7

About [(1S,2R,3S)-3-[3-[[2-(azetidin-1-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate

[(1S,2R,3S)-3-[3-[[2-(azetidin-1-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate (PubChem CID 169143103) has the molecular formula C22H29FN8O2 and a molecular weight of 456.53 g/mol. Its IUPAC name is [(1S,2R,3S)-3-[3-[[2-(azetidin-1-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1S,2R,3S)-3-[3-[[2-(azetidin-1-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate
PubChem CID169143103
Molecular FormulaC22H29FN8O2
Molecular Weight456.53 g/mol
Exact Mass456.24
IUPAC Name[(1S,2R,3S)-3-[3-[[2-(azetidin-1-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@H]1CC[C@@H](c2cc(Nc3nccc4nc(CN5CCC5)cn34)n[nH]2)[C@H]1F
InChIInChI=1S/C22H29FN8O2/c1-13(2)25-22(32)33-17-5-4-15(20(17)23)16-10-18(29-28-16)27-21-24-7-6-19-26-14(12-31(19)21)11-30-8-3-9-30/h6-7,10,12-13,15,17,20H,3-5,8-9,11H2,1-2H3,(H,25,32)(H2,24,27,28,29)/t15-,17-,20+/m0/s1
InChIKeyYJXLQKHETVAOMD-RIFZZMRRSA-N
XLogP3.12
TPSA112.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1S,2R,3S)-3-[3-[[2-(azetidin-1-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-3-[3-[[2-(azetidin-1-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1S,2R,3S)-3-[3-[[2-(azetidin-1-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate (CID 169143103) is [(1S,2R,3S)-3-[3-[[2-(azetidin-1-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1S,2R,3S)-3-[3-[[2-(azetidin-1-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1S,2R,3S)-3-[3-[[2-(azetidin-1-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@H]1CC[C@@H](c2cc(Nc3nccc4nc(CN5CCC5)cn34)n[nH]2)[C@H]1F.
What is the InChIKey of [(1S,2R,3S)-3-[3-[[2-(azetidin-1-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is YJXLQKHETVAOMD-RIFZZMRRSA-N. The full InChI is InChI=1S/C22H29FN8O2/c1-13(2)25-22(32)33-17-5-4-15(20(17)23)16-10-18(29-28-16)27-21-24-7-6-19-26-14(12-31(19)21)11-30-8-3-9-30/h6-7,10,12-13,15,17,20H,3-5,8-9,11H2,1-2H3,(H,25,32)(H2,24,27,28,29)/t15-,17-,20+/m0/s1.
What are the key properties of [(1S,2R,3S)-3-[3-[[2-(azetidin-1-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate?
[(1S,2R,3S)-3-[3-[[2-(azetidin-1-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 456.53 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-3-[3-[[2-(azetidin-1-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 169143103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).