2-[(1S)-1-deuterio-1-[(2-deuterio-3,7-dihydropurin-6-ylidene)amino]propyl]-5-fluoro-3-phenylquinazolin-4-one

C22H18FN7O — CID 140814467

IUPAC2-[(1S)-1-deuterio-1-[(2-deuterio-3,7-dihydropurin-6-ylidene)amino]propyl]-5-fluoro-3-phenylquinazolin-4-one
SMILES[2H]c1n/c(=N\[C@@]([2H])(CC)c2nc3cccc(F)c3c(=O)n2-c2ccccc2)c2[nH]cnc2[nH]1
InChIInChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1/i12D,15D
InChIKeyIFSDAJWBUCMOAH-LXAKEXAWSA-N
MW417.44 g/mol
LogP3.18
Rot. Bonds4

About 2-[(1S)-1-deuterio-1-[(2-deuterio-3,7-dihydropurin-6-ylidene)amino]propyl]-5-fluoro-3-phenylquinazolin-4-one

2-[(1S)-1-deuterio-1-[(2-deuterio-3,7-dihydropurin-6-ylidene)amino]propyl]-5-fluoro-3-phenylquinazolin-4-one (PubChem CID 140814467) has the molecular formula C22H18FN7O and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[(1S)-1-deuterio-1-[(2-deuterio-3,7-dihydropurin-6-ylidene)amino]propyl]-5-fluoro-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-deuterio-1-[(2-deuterio-3,7-dihydropurin-6-ylidene)amino]propyl]-5-fluoro-3-phenylquinazolin-4-one
PubChem CID140814467
Molecular FormulaC22H18FN7O
Molecular Weight417.44 g/mol
Exact Mass417.17
IUPAC Name2-[(1S)-1-deuterio-1-[(2-deuterio-3,7-dihydropurin-6-ylidene)amino]propyl]-5-fluoro-3-phenylquinazolin-4-one
SMILES[2H]c1n/c(=N\[C@@]([2H])(CC)c2nc3cccc(F)c3c(=O)n2-c2ccccc2)c2[nH]cnc2[nH]1
InChIInChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1/i12D,15D
InChIKeyIFSDAJWBUCMOAH-LXAKEXAWSA-N
XLogP3.18
TPSA104.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S)-1-deuterio-1-[(2-deuterio-3,7-dihydropurin-6-ylidene)amino]propyl]-5-fluoro-3-phenylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

N'-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]-4-(methylamino)-N-methylidene-1H-imidazole-5-carboximidamide
CID 138475737
[(1R)-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl] acetate
CID 121455170
5-fluoro-3-phenyl-2-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)propyl]quinazolin-4-one
CID 86272385
tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate
CID 140814473
5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 86272144
5-fluoro-2-[(1S)-1-(1H-indol-4-ylamino)propyl]-3-phenylquinazolin-4-one
CID 129166392
2-[amino(hydroxy)methyl]-5-fluoro-3-phenylquinazolin-4-one
CID 144894826
2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one
CID 71660372
5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044172
5-chloro-6-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044338
2-[(1S)-1-amino-1-(7H-purin-6-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one
CID 138466929
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 73332633

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-deuterio-1-[(2-deuterio-3,7-dihydropurin-6-ylidene)amino]propyl]-5-fluoro-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(1S)-1-deuterio-1-[(2-deuterio-3,7-dihydropurin-6-ylidene)amino]propyl]-5-fluoro-3-phenylquinazolin-4-one (CID 140814467) is 2-[(1S)-1-deuterio-1-[(2-deuterio-3,7-dihydropurin-6-ylidene)amino]propyl]-5-fluoro-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-deuterio-1-[(2-deuterio-3,7-dihydropurin-6-ylidene)amino]propyl]-5-fluoro-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-deuterio-1-[(2-deuterio-3,7-dihydropurin-6-ylidene)amino]propyl]-5-fluoro-3-phenylquinazolin-4-one is [2H]c1n/c(=N\[C@@]([2H])(CC)c2nc3cccc(F)c3c(=O)n2-c2ccccc2)c2[nH]cnc2[nH]1.
What is the InChIKey of 2-[(1S)-1-deuterio-1-[(2-deuterio-3,7-dihydropurin-6-ylidene)amino]propyl]-5-fluoro-3-phenylquinazolin-4-one?
The InChIKey is IFSDAJWBUCMOAH-LXAKEXAWSA-N. The full InChI is InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1/i12D,15D.
What are the key properties of 2-[(1S)-1-deuterio-1-[(2-deuterio-3,7-dihydropurin-6-ylidene)amino]propyl]-5-fluoro-3-phenylquinazolin-4-one?
2-[(1S)-1-deuterio-1-[(2-deuterio-3,7-dihydropurin-6-ylidene)amino]propyl]-5-fluoro-3-phenylquinazolin-4-one has a molecular weight of 417.44 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-deuterio-1-[(2-deuterio-3,7-dihydropurin-6-ylidene)amino]propyl]-5-fluoro-3-phenylquinazolin-4-one is sourced from PubChem (CID 140814467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).