6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione

C19H19F3N6O2 — CID 162430989

IUPAC6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione
SMILESCc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21C=C(CC(F)(F)F)CCC1
InChIInChI=1S/C19H19F3N6O2/c1-10-5-12(26-14-6-13(23)24-9-25-14)17(30)28-15(10)16(29)27-18(28)4-2-3-11(7-18)8-19(20,21)22/h5-7,9H,2-4,8H2,1H3,(H,27,29)(H3,23,24,25,26)
InChIKeyOBSBJNSMPSNIKY-UHFFFAOYSA-N
MW420.40 g/mol
LogP2.73
Rot. Bonds3

About 6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione

6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione (PubChem CID 162430989) has the molecular formula C19H19F3N6O2 and a molecular weight of 420.40 g/mol. Its IUPAC name is 6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione.

Molecular Properties

Compound Name6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione
PubChem CID162430989
Molecular FormulaC19H19F3N6O2
Molecular Weight420.40 g/mol
Exact Mass420.15
IUPAC Name6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione
SMILESCc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21C=C(CC(F)(F)F)CCC1
InChIInChI=1S/C19H19F3N6O2/c1-10-5-12(26-14-6-13(23)24-9-25-14)17(30)28-15(10)16(29)27-18(28)4-2-3-11(7-18)8-19(20,21)22/h5-7,9H,2-4,8H2,1H3,(H,27,29)(H3,23,24,25,26)
InChIKeyOBSBJNSMPSNIKY-UHFFFAOYSA-N
XLogP2.73
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[(6-aminopyrimidin-4-yl)amino]-1'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cycloheptene]-1,5-dione
CID 167457437
6-[(6-aminopyrimidin-4-yl)amino]-7'-fluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cycloheptene]-1,5-dione
CID 167457420
6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione
CID 118598796
CID 166460731
CID 166460731
CID 167457399
CID 167457399
6-[(6-aminopyrimidin-4-yl)amino]-5'-cyclopropyl-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione
CID 167457391
CID 167457384
CID 167457384
6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-propylspiro[2H-imidazo[1,5-a]pyridine-3,7'-cycloheptene]-1,5-dione
CID 162740187
CID 178083822
CID 178083822
6-[(6-aminopyrimidin-4-yl)amino]-1',7',7',8-tetramethylspiro[2H-imidazo[1,5-a]pyridine-3,2'-bicyclo[2.2.1]heptane]-1,5-dione
CID 177163117
6-[(6-aminopyrimidin-4-yl)amino]-8-chloro-3-methyl-3-(2,2,2-trifluoroethyl)-2H-imidazo[1,5-a]pyridine-1,5-dione
CID 163476481
(1S)-6'-[(6-aminopyrimidin-4-yl)amino]-1-fluoro-8'-methylspiro[1,3-dihydroindene-2,3'-2H-imidazo[1,5-a]pyridine]-1',5'-dione
CID 162431014

Frequently Asked Questions

What is the IUPAC name of 6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione?
The IUPAC name of 6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione (CID 162430989) is 6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione.
What is the SMILES notation for 6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione?
The canonical SMILES for 6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione is Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21C=C(CC(F)(F)F)CCC1.
What is the InChIKey of 6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione?
The InChIKey is OBSBJNSMPSNIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2/c1-10-5-12(26-14-6-13(23)24-9-25-14)17(30)28-15(10)16(29)27-18(28)4-2-3-11(7-18)8-19(20,21)22/h5-7,9H,2-4,8H2,1H3,(H,27,29)(H3,23,24,25,26).
What are the key properties of 6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione?
6-[(6-aminopyrimidin-4-yl)amino]-8-methyl-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione has a molecular weight of 420.40 g/mol, XLogP of 2.73, 3 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-methyl-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,3'-cyclohexene]-1,5-dione is sourced from PubChem (CID 162430989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).