6-[5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one

C31H33FN6O4S — CID 135770578

IUPAC6-[5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCC(N(C)C)C2)cc1-c1nc2cc3ncn(Cc4ccc(F)cc4)c3cc2c(=O)[nH]1
InChIInChI=1S/C31H33FN6O4S/c1-4-13-42-29-10-9-23(43(40,41)38-12-11-22(18-38)36(2)3)14-25(29)30-34-26-16-27-28(15-24(26)31(39)35-30)37(19-33-27)17-20-5-7-21(32)8-6-20/h5-10,14-16,19,22H,4,11-13,17-18H2,1-3H3,(H,34,35,39)
InChIKeyHXXAYMXHFNKBEO-UHFFFAOYSA-N
MW604.71 g/mol
LogP4.24
Rot. Bonds9

About 6-[5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one

6-[5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one (PubChem CID 135770578) has the molecular formula C31H33FN6O4S and a molecular weight of 604.71 g/mol. Its IUPAC name is 6-[5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one.

Molecular Properties

Compound Name6-[5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one
PubChem CID135770578
Molecular FormulaC31H33FN6O4S
Molecular Weight604.71 g/mol
Exact Mass604.23
IUPAC Name6-[5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCC(N(C)C)C2)cc1-c1nc2cc3ncn(Cc4ccc(F)cc4)c3cc2c(=O)[nH]1
InChIInChI=1S/C31H33FN6O4S/c1-4-13-42-29-10-9-23(43(40,41)38-12-11-22(18-38)36(2)3)14-25(29)30-34-26-16-27-28(15-24(26)31(39)35-30)37(19-33-27)17-20-5-7-21(32)8-6-20/h5-10,14-16,19,22H,4,11-13,17-18H2,1-3H3,(H,34,35,39)
InChIKeyHXXAYMXHFNKBEO-UHFFFAOYSA-N
XLogP4.24
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.71
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one with MolForge

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Related Compounds

4-[1-[(4-fluorophenyl)methyl]-8-oxo-7H-imidazo[4,5-g]quinazolin-6-yl]-3-propoxybenzonitrile
CID 135770543
6-[5-(3-amino-1-ethylpiperazin-1-ium-1-carbonyl)-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one
CID 135770585
1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
CID 135770588
1-[3-(8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl)-4-propoxyphenyl]sulfonylpiperidine-3-carboxylic acid
CID 135770608
ethyl 1-[3-(8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl)-4-propoxyphenyl]sulfonylpiperidine-3-carboxylate
CID 135506339
12-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-4-[(4-methoxyphenyl)methyl]-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,12-tetraene-8,10-dione
CID 135528558
6-[5-[(4-methylpiperazin-1-yl)methyl]-2-propoxyphenyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
CID 135967774
4-ethyl-2-[5-(3-fluoro-4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1H-pyrimidin-6-one
CID 141227583
3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoic acid
CID 135452935
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-quinazolin-4-one
CID 135710760
2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one
CID 135430829
8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788392

Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one?
The IUPAC name of 6-[5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one (CID 135770578) is 6-[5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one.
What is the SMILES notation for 6-[5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one?
The canonical SMILES for 6-[5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one is CCCOc1ccc(S(=O)(=O)N2CCC(N(C)C)C2)cc1-c1nc2cc3ncn(Cc4ccc(F)cc4)c3cc2c(=O)[nH]1.
What is the InChIKey of 6-[5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one?
The InChIKey is HXXAYMXHFNKBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O4S/c1-4-13-42-29-10-9-23(43(40,41)38-12-11-22(18-38)36(2)3)14-25(29)30-34-26-16-27-28(15-24(26)31(39)35-30)37(19-33-27)17-20-5-7-21(32)8-6-20/h5-10,14-16,19,22H,4,11-13,17-18H2,1-3H3,(H,34,35,39).
What are the key properties of 6-[5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one?
6-[5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one has a molecular weight of 604.71 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 135770578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).