8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione

C21H19ClN6O2 — CID 118598613

IUPAC8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione
SMILESO=C1c2c(Cl)cc(Nc3ccncn3)c(=O)n2C2(CCCCC2)N1c1cccnc1
InChIInChI=1S/C21H19ClN6O2/c22-15-11-16(26-17-6-10-24-13-25-17)19(29)28-18(15)20(30)27(14-5-4-9-23-12-14)21(28)7-2-1-3-8-21/h4-6,9-13H,1-3,7-8H2,(H,24,25,26)
InChIKeyPYBNQJQQLDWQRB-UHFFFAOYSA-N
MW422.88 g/mol
LogP3.71
Rot. Bonds3

About 8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione

8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione (PubChem CID 118598613) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is 8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione.

Molecular Properties

Compound Name8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione
PubChem CID118598613
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione
SMILESO=C1c2c(Cl)cc(Nc3ccncn3)c(=O)n2C2(CCCCC2)N1c1cccnc1
InChIInChI=1S/C21H19ClN6O2/c22-15-11-16(26-17-6-10-24-13-25-17)19(29)28-18(15)20(30)27(14-5-4-9-23-12-14)21(28)7-2-1-3-8-21/h4-6,9-13H,1-3,7-8H2,(H,24,25,26)
InChIKeyPYBNQJQQLDWQRB-UHFFFAOYSA-N
XLogP3.71
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione?
The IUPAC name of 8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione (CID 118598613) is 8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione.
What is the SMILES notation for 8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione?
The canonical SMILES for 8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione is O=C1c2c(Cl)cc(Nc3ccncn3)c(=O)n2C2(CCCCC2)N1c1cccnc1.
What is the InChIKey of 8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione?
The InChIKey is PYBNQJQQLDWQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c22-15-11-16(26-17-6-10-24-13-25-17)19(29)28-18(15)20(30)27(14-5-4-9-23-12-14)21(28)7-2-1-3-8-21/h4-6,9-13H,1-3,7-8H2,(H,24,25,26).
What are the key properties of 8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione?
8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione has a molecular weight of 422.88 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione is sourced from PubChem (CID 118598613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).