6-[(5,7-difluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

C21H19F2N5O2 — CID 135259224

IUPAC6-[(5,7-difluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
SMILESCc1cc(Nc2ncnc3cc(F)cc(F)c23)c(=O)n2c1C(=O)NC21CCCCC1
InChIInChI=1S/C21H19F2N5O2/c1-11-7-15(26-18-16-13(23)8-12(22)9-14(16)24-10-25-18)20(30)28-17(11)19(29)27-21(28)5-3-2-4-6-21/h7-10H,2-6H2,1H3,(H,27,29)(H,24,25,26)
InChIKeyXZZFVALNZYOYAC-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.48
Rot. Bonds2

About 6-[(5,7-difluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

6-[(5,7-difluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (PubChem CID 135259224) has the molecular formula C21H19F2N5O2 and a molecular weight of 411.41 g/mol. Its IUPAC name is 6-[(5,7-difluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.

Molecular Properties

Compound Name6-[(5,7-difluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
PubChem CID135259224
Molecular FormulaC21H19F2N5O2
Molecular Weight411.41 g/mol
Exact Mass411.15
IUPAC Name6-[(5,7-difluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
SMILESCc1cc(Nc2ncnc3cc(F)cc(F)c23)c(=O)n2c1C(=O)NC21CCCCC1
InChIInChI=1S/C21H19F2N5O2/c1-11-7-15(26-18-16-13(23)8-12(22)9-14(16)24-10-25-18)20(30)28-17(11)19(29)27-21(28)5-3-2-4-6-21/h7-10H,2-6H2,1H3,(H,27,29)(H,24,25,26)
InChIKeyXZZFVALNZYOYAC-UHFFFAOYSA-N
XLogP3.48
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(5,7-difluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The IUPAC name of 6-[(5,7-difluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione (CID 135259224) is 6-[(5,7-difluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione.
What is the SMILES notation for 6-[(5,7-difluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The canonical SMILES for 6-[(5,7-difluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is Cc1cc(Nc2ncnc3cc(F)cc(F)c23)c(=O)n2c1C(=O)NC21CCCCC1.
What is the InChIKey of 6-[(5,7-difluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
The InChIKey is XZZFVALNZYOYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O2/c1-11-7-15(26-18-16-13(23)8-12(22)9-14(16)24-10-25-18)20(30)28-17(11)19(29)27-21(28)5-3-2-4-6-21/h7-10H,2-6H2,1H3,(H,27,29)(H,24,25,26).
What are the key properties of 6-[(5,7-difluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione?
6-[(5,7-difluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione has a molecular weight of 411.41 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5,7-difluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione is sourced from PubChem (CID 135259224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).