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

C18H14FN5O2S — CID 135240074

IUPAC6-[(6-fluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione
SMILESCc1cc(Nc2ncnc3ccc(F)cc23)c(=O)n2c1C(=O)NC21CSC1
InChIInChI=1S/C18H14FN5O2S/c1-9-4-13(17(26)24-14(9)16(25)23-18(24)6-27-7-18)22-15-11-5-10(19)2-3-12(11)20-8-21-15/h2-5,8H,6-7H2,1H3,(H,23,25)(H,20,21,22)
InChIKeyPWJXMLVUFHVYNJ-UHFFFAOYSA-N
MW383.41 g/mol
LogP2.13
Rot. Bonds2

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

6-[(6-fluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione (PubChem CID 135240074) has the molecular formula C18H14FN5O2S and a molecular weight of 383.41 g/mol. Its IUPAC name is 6-[(6-fluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione.

Molecular Properties

Compound Name6-[(6-fluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione
PubChem CID135240074
Molecular FormulaC18H14FN5O2S
Molecular Weight383.41 g/mol
Exact Mass383.09
IUPAC Name6-[(6-fluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione
SMILESCc1cc(Nc2ncnc3ccc(F)cc23)c(=O)n2c1C(=O)NC21CSC1
InChIInChI=1S/C18H14FN5O2S/c1-9-4-13(17(26)24-14(9)16(25)23-18(24)6-27-7-18)22-15-11-5-10(19)2-3-12(11)20-8-21-15/h2-5,8H,6-7H2,1H3,(H,23,25)(H,20,21,22)
InChIKeyPWJXMLVUFHVYNJ-UHFFFAOYSA-N
XLogP2.13
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-fluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione?
The IUPAC name of 6-[(6-fluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione (CID 135240074) is 6-[(6-fluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione.
What is the SMILES notation for 6-[(6-fluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione?
The canonical SMILES for 6-[(6-fluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione is Cc1cc(Nc2ncnc3ccc(F)cc23)c(=O)n2c1C(=O)NC21CSC1.
What is the InChIKey of 6-[(6-fluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione?
The InChIKey is PWJXMLVUFHVYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2S/c1-9-4-13(17(26)24-14(9)16(25)23-18(24)6-27-7-18)22-15-11-5-10(19)2-3-12(11)20-8-21-15/h2-5,8H,6-7H2,1H3,(H,23,25)(H,20,21,22).
What are the key properties of 6-[(6-fluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione?
6-[(6-fluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione has a molecular weight of 383.41 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-fluoroquinazolin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione is sourced from PubChem (CID 135240074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).