6-[(6-aminopyrimidin-4-yl)amino]-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

C16H17ClN6O2 — CID 118598816

IUPAC6-[(6-aminopyrimidin-4-yl)amino]-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
SMILESNc1cc(Nc2cc(Cl)c3n(c2=O)C2(CCCCC2)NC3=O)ncn1
InChIInChI=1S/C16H17ClN6O2/c17-9-6-10(21-12-7-11(18)19-8-20-12)15(25)23-13(9)14(24)22-16(23)4-2-1-3-5-16/h6-8H,1-5H2,(H,22,24)(H3,18,19,20,21)
InChIKeyXCYFTLJVXBVKHG-UHFFFAOYSA-N
MW360.81 g/mol
LogP1.98
Rot. Bonds2

About 6-[(6-aminopyrimidin-4-yl)amino]-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

6-[(6-aminopyrimidin-4-yl)amino]-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (PubChem CID 118598816) has the molecular formula C16H17ClN6O2 and a molecular weight of 360.81 g/mol. Its IUPAC name is 6-[(6-aminopyrimidin-4-yl)amino]-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.

Molecular Properties

Compound Name6-[(6-aminopyrimidin-4-yl)amino]-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
PubChem CID118598816
Molecular FormulaC16H17ClN6O2
Molecular Weight360.81 g/mol
Exact Mass360.11
IUPAC Name6-[(6-aminopyrimidin-4-yl)amino]-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
SMILESNc1cc(Nc2cc(Cl)c3n(c2=O)C2(CCCCC2)NC3=O)ncn1
InChIInChI=1S/C16H17ClN6O2/c17-9-6-10(21-12-7-11(18)19-8-20-12)15(25)23-13(9)14(24)22-16(23)4-2-1-3-5-16/h6-8H,1-5H2,(H,22,24)(H3,18,19,20,21)
InChIKeyXCYFTLJVXBVKHG-UHFFFAOYSA-N
XLogP1.98
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.81
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-aminopyrimidin-4-yl)amino]-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The IUPAC name of 6-[(6-aminopyrimidin-4-yl)amino]-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (CID 118598816) is 6-[(6-aminopyrimidin-4-yl)amino]-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.
What is the SMILES notation for 6-[(6-aminopyrimidin-4-yl)amino]-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The canonical SMILES for 6-[(6-aminopyrimidin-4-yl)amino]-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is Nc1cc(Nc2cc(Cl)c3n(c2=O)C2(CCCCC2)NC3=O)ncn1.
What is the InChIKey of 6-[(6-aminopyrimidin-4-yl)amino]-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The InChIKey is XCYFTLJVXBVKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O2/c17-9-6-10(21-12-7-11(18)19-8-20-12)15(25)23-13(9)14(24)22-16(23)4-2-1-3-5-16/h6-8H,1-5H2,(H,22,24)(H3,18,19,20,21).
What are the key properties of 6-[(6-aminopyrimidin-4-yl)amino]-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
6-[(6-aminopyrimidin-4-yl)amino]-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione has a molecular weight of 360.81 g/mol, XLogP of 1.98, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-aminopyrimidin-4-yl)amino]-8-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is sourced from PubChem (CID 118598816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).