2-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylmethyl]-4aH-quinazolin-4-one

C25H18FN5O3S — CID 118796644

IUPAC2-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylmethyl]-4aH-quinazolin-4-one
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)CC3=NC(=O)C4C=CC=CC4=N3)cc2F)cn1
InChIInChI=1S/C25H18FN5O3S/c26-20-11-15(9-10-17(20)16-12-28-25(27)29-13-16)18-5-2-4-8-22(18)35(33,34)14-23-30-21-7-3-1-6-19(21)24(32)31-23/h1-13,19H,14H2,(H2,27,28,29)
InChIKeyMYXBMNHEEYFTQU-UHFFFAOYSA-N
MW487.52 g/mol
LogP3.43
Rot. Bonds5

About 2-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylmethyl]-4aH-quinazolin-4-one

2-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylmethyl]-4aH-quinazolin-4-one (PubChem CID 118796644) has the molecular formula C25H18FN5O3S and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylmethyl]-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylmethyl]-4aH-quinazolin-4-one
PubChem CID118796644
Molecular FormulaC25H18FN5O3S
Molecular Weight487.52 g/mol
Exact Mass487.11
IUPAC Name2-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylmethyl]-4aH-quinazolin-4-one
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)CC3=NC(=O)C4C=CC=CC4=N3)cc2F)cn1
InChIInChI=1S/C25H18FN5O3S/c26-20-11-15(9-10-17(20)16-12-28-25(27)29-13-16)18-5-2-4-8-22(18)35(33,34)14-23-30-21-7-3-1-6-19(21)24(32)31-23/h1-13,19H,14H2,(H2,27,28,29)
InChIKeyMYXBMNHEEYFTQU-UHFFFAOYSA-N
XLogP3.43
TPSA127.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-Fluoro-2'-(methylsulfonyl)-4'-(trifluoromethyl)biphenyl-4-yl]pyrimidin-2-amine
CID 90312877
1-{[4'-(2-Aminopyrimidin-5-yl)-3'-fluorobiphenyl-2-yl]sulfonyl}cyclopentanecarboxamide
CID 90312940
2-{[4'-(2-Aminopyrimidin-5-yl)-3'-fluorobiphenyl-2-yl]sulfonyl}-2-methylpropanenitrile
CID 90313082
1-((4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-[1,1'-biphenyl]-2-yl)sulfonyl)piperidine-4-carboxamide
CID 90313270
5-[2'-(Cyclopropylsulfonyl)-3-fluorobiphenyl-4-yl]pyrimidin-2-amine
CID 90313284
5-(2'-{[(3-Cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]sulfonyl}-3-fluorobiphenyl-4-yl)pyrimidin-2-amine
CID 90313391
1-{[4'-(2-Aminopyrimidin-5-yl)-3'-fluorobiphenyl-2-yl]sulfonyl}-N-methylazetidine-3-carboxamide
CID 90313492
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-dimethylbenzenesulfonamide
CID 90313580
5-[4-[2-(1,1-Dioxothian-4-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine
CID 90313591
5-[4-[2-[(1,1-Dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]pyrimidin-2-amine
CID 90313648
5-{2'-[(Cyclopropylmethyl)sulfonyl]-3-fluorobiphenyl-4-yl}pyrimidin-2-amine
CID 90313682
5-[2-Fluoro-4-[2-(2-trimethylsilylethoxymethylsulfonyl)phenyl]phenyl]pyrimidin-2-amine
CID 90313779

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylmethyl]-4aH-quinazolin-4-one?
The IUPAC name of 2-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylmethyl]-4aH-quinazolin-4-one (CID 118796644) is 2-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylmethyl]-4aH-quinazolin-4-one.
What is the SMILES notation for 2-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylmethyl]-4aH-quinazolin-4-one?
The canonical SMILES for 2-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylmethyl]-4aH-quinazolin-4-one is Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)CC3=NC(=O)C4C=CC=CC4=N3)cc2F)cn1.
What is the InChIKey of 2-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylmethyl]-4aH-quinazolin-4-one?
The InChIKey is MYXBMNHEEYFTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O3S/c26-20-11-15(9-10-17(20)16-12-28-25(27)29-13-16)18-5-2-4-8-22(18)35(33,34)14-23-30-21-7-3-1-6-19(21)24(32)31-23/h1-13,19H,14H2,(H2,27,28,29).
What are the key properties of 2-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylmethyl]-4aH-quinazolin-4-one?
2-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylmethyl]-4aH-quinazolin-4-one has a molecular weight of 487.52 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylmethyl]-4aH-quinazolin-4-one is sourced from PubChem (CID 118796644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).