[(2R)-2-[[[6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]amino]carbamoyl]hexyl]carbamic acid

C20H31ClFN7O3 — CID 87210247

IUPAC[(2R)-2-[[[6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]amino]carbamoyl]hexyl]carbamic acid
SMILESCCCC[C@H](CNC(=O)O)C(=O)NNc1nc(Cl)nc(N2CCN3CCCC[C@@H]3C2)c1F
InChIInChI=1S/C20H31ClFN7O3/c1-2-3-6-13(11-23-20(31)32)18(30)27-26-16-15(22)17(25-19(21)24-16)29-10-9-28-8-5-4-7-14(28)12-29/h13-14,23H,2-12H2,1H3,(H,27,30)(H,31,32)(H,24,25,26)/t13-,14-/m1/s1
InChIKeyFPOPQBZDFRZBBY-ZIAGYGMSSA-N
MW471.97 g/mol
LogP2.46
Rot. Bonds9

About [(2R)-2-[[[6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]amino]carbamoyl]hexyl]carbamic acid

[(2R)-2-[[[6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]amino]carbamoyl]hexyl]carbamic acid (PubChem CID 87210247) has the molecular formula C20H31ClFN7O3 and a molecular weight of 471.97 g/mol. Its IUPAC name is [(2R)-2-[[[6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]amino]carbamoyl]hexyl]carbamic acid.

Molecular Properties

Compound Name[(2R)-2-[[[6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]amino]carbamoyl]hexyl]carbamic acid
PubChem CID87210247
Molecular FormulaC20H31ClFN7O3
Molecular Weight471.97 g/mol
Exact Mass471.22
IUPAC Name[(2R)-2-[[[6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]amino]carbamoyl]hexyl]carbamic acid
SMILESCCCC[C@H](CNC(=O)O)C(=O)NNc1nc(Cl)nc(N2CCN3CCCC[C@@H]3C2)c1F
InChIInChI=1S/C20H31ClFN7O3/c1-2-3-6-13(11-23-20(31)32)18(30)27-26-16-15(22)17(25-19(21)24-16)29-10-9-28-8-5-4-7-14(28)12-29/h13-14,23H,2-12H2,1H3,(H,27,30)(H,31,32)(H,24,25,26)/t13-,14-/m1/s1
InChIKeyFPOPQBZDFRZBBY-ZIAGYGMSSA-N
XLogP2.46
TPSA122.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R)-2-[[[6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]amino]carbamoyl]hexyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[[6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]amino]carbamoyl]hexyl]carbamic acid?
The IUPAC name of [(2R)-2-[[[6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]amino]carbamoyl]hexyl]carbamic acid (CID 87210247) is [(2R)-2-[[[6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]amino]carbamoyl]hexyl]carbamic acid.
What is the SMILES notation for [(2R)-2-[[[6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]amino]carbamoyl]hexyl]carbamic acid?
The canonical SMILES for [(2R)-2-[[[6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]amino]carbamoyl]hexyl]carbamic acid is CCCC[C@H](CNC(=O)O)C(=O)NNc1nc(Cl)nc(N2CCN3CCCC[C@@H]3C2)c1F.
What is the InChIKey of [(2R)-2-[[[6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]amino]carbamoyl]hexyl]carbamic acid?
The InChIKey is FPOPQBZDFRZBBY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H31ClFN7O3/c1-2-3-6-13(11-23-20(31)32)18(30)27-26-16-15(22)17(25-19(21)24-16)29-10-9-28-8-5-4-7-14(28)12-29/h13-14,23H,2-12H2,1H3,(H,27,30)(H,31,32)(H,24,25,26)/t13-,14-/m1/s1.
What are the key properties of [(2R)-2-[[[6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]amino]carbamoyl]hexyl]carbamic acid?
[(2R)-2-[[[6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]amino]carbamoyl]hexyl]carbamic acid has a molecular weight of 471.97 g/mol, XLogP of 2.46, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[[6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]amino]carbamoyl]hexyl]carbamic acid is sourced from PubChem (CID 87210247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).