6-fluoro-2-[(1S)-1-(1H-imidazo[4,5-d]pyridazin-4-ylamino)ethyl]-3-phenylquinazolin-4-one

C21H16FN7O — CID 153469945

IUPAC6-fluoro-2-[(1S)-1-(1H-imidazo[4,5-d]pyridazin-4-ylamino)ethyl]-3-phenylquinazolin-4-one
SMILESC[C@H](Nc1nncc2[nH]cnc12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H16FN7O/c1-12(26-19-18-17(10-25-28-19)23-11-24-18)20-27-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H,23,24)(H,26,28)/t12-/m0/s1
InChIKeyQRBZSRDPMVJVJN-LBPRGKRZSA-N
MW401.41 g/mol
LogP3.36
Rot. Bonds4

About 6-fluoro-2-[(1S)-1-(1H-imidazo[4,5-d]pyridazin-4-ylamino)ethyl]-3-phenylquinazolin-4-one

6-fluoro-2-[(1S)-1-(1H-imidazo[4,5-d]pyridazin-4-ylamino)ethyl]-3-phenylquinazolin-4-one (PubChem CID 153469945) has the molecular formula C21H16FN7O and a molecular weight of 401.41 g/mol. Its IUPAC name is 6-fluoro-2-[(1S)-1-(1H-imidazo[4,5-d]pyridazin-4-ylamino)ethyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-2-[(1S)-1-(1H-imidazo[4,5-d]pyridazin-4-ylamino)ethyl]-3-phenylquinazolin-4-one
PubChem CID153469945
Molecular FormulaC21H16FN7O
Molecular Weight401.41 g/mol
Exact Mass401.14
IUPAC Name6-fluoro-2-[(1S)-1-(1H-imidazo[4,5-d]pyridazin-4-ylamino)ethyl]-3-phenylquinazolin-4-one
SMILESC[C@H](Nc1nncc2[nH]cnc12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H16FN7O/c1-12(26-19-18-17(10-25-28-19)23-11-24-18)20-27-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H,23,24)(H,26,28)/t12-/m0/s1
InChIKeyQRBZSRDPMVJVJN-LBPRGKRZSA-N
XLogP3.36
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-2-[(1S)-1-(1H-imidazo[4,5-d]pyridazin-4-ylamino)ethyl]-3-phenylquinazolin-4-one with MolForge

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Related Compounds

6-fluoro-3-phenyl-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043854
3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044120
3-(4-chlorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044334
2-[(1S)-1-deuterio-1-[(8-deuterio-9H-purin-6-yl)amino]ethyl]-6-fluoro-3-phenylquinazolin-4-one
CID 140814472
3-(3,4-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044127
6-fluoro-3-[3-(oxan-4-yloxy)phenyl]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 57488700
6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 129129564
2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one
CID 164626971
2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-(3-fluorophenyl)-6-methylpyrido[3,2-d]pyrimidin-4-one
CID 66864069
8-chloro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one
CID 70351055
4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294839
5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(1S)-1-(1H-imidazo[4,5-d]pyridazin-4-ylamino)ethyl]-3-phenylquinazolin-4-one?
The IUPAC name of 6-fluoro-2-[(1S)-1-(1H-imidazo[4,5-d]pyridazin-4-ylamino)ethyl]-3-phenylquinazolin-4-one (CID 153469945) is 6-fluoro-2-[(1S)-1-(1H-imidazo[4,5-d]pyridazin-4-ylamino)ethyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 6-fluoro-2-[(1S)-1-(1H-imidazo[4,5-d]pyridazin-4-ylamino)ethyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 6-fluoro-2-[(1S)-1-(1H-imidazo[4,5-d]pyridazin-4-ylamino)ethyl]-3-phenylquinazolin-4-one is C[C@H](Nc1nncc2[nH]cnc12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1.
What is the InChIKey of 6-fluoro-2-[(1S)-1-(1H-imidazo[4,5-d]pyridazin-4-ylamino)ethyl]-3-phenylquinazolin-4-one?
The InChIKey is QRBZSRDPMVJVJN-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H16FN7O/c1-12(26-19-18-17(10-25-28-19)23-11-24-18)20-27-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H,23,24)(H,26,28)/t12-/m0/s1.
What are the key properties of 6-fluoro-2-[(1S)-1-(1H-imidazo[4,5-d]pyridazin-4-ylamino)ethyl]-3-phenylquinazolin-4-one?
6-fluoro-2-[(1S)-1-(1H-imidazo[4,5-d]pyridazin-4-ylamino)ethyl]-3-phenylquinazolin-4-one has a molecular weight of 401.41 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(1S)-1-(1H-imidazo[4,5-d]pyridazin-4-ylamino)ethyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 153469945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).