7-fluoro-6-methyl-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline

C31H39FN6O4S2 — CID 163789142

IUPAC7-fluoro-6-methyl-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
SMILESCS(=O)(=O)CC1CCCN(c2ncnc3ccccc23)C1.Cc1cc2c(N3CCCC(CS(C)(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/C16H20FN3O2S.C15H19N3O2S/c1-11-6-13-15(7-14(11)17)18-10-19-16(13)20-5-3-4-12(8-20)9-23(2,21)22;1-21(19,20)10-12-5-4-8-18(9-12)15-13-6-2-3-7-14(13)16-11-17-15/h6-7,10,12H,3-5,8-9H2,1-2H3;2-3,6-7,11-12H,4-5,8-10H2,1H3
InChIKeyMVDZEWLGHVJRJF-UHFFFAOYSA-N
MW642.82 g/mol
LogP4.23
Rot. Bonds6

About 7-fluoro-6-methyl-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline

7-fluoro-6-methyl-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline (PubChem CID 163789142) has the molecular formula C31H39FN6O4S2 and a molecular weight of 642.82 g/mol. Its IUPAC name is 7-fluoro-6-methyl-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline.

Molecular Properties

Compound Name7-fluoro-6-methyl-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
PubChem CID163789142
Molecular FormulaC31H39FN6O4S2
Molecular Weight642.82 g/mol
Exact Mass642.25
IUPAC Name7-fluoro-6-methyl-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
SMILESCS(=O)(=O)CC1CCCN(c2ncnc3ccccc23)C1.Cc1cc2c(N3CCCC(CS(C)(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/C16H20FN3O2S.C15H19N3O2S/c1-11-6-13-15(7-14(11)17)18-10-19-16(13)20-5-3-4-12(8-20)9-23(2,21)22;1-21(19,20)10-12-5-4-8-18(9-12)15-13-6-2-3-7-14(13)16-11-17-15/h6-7,10,12H,3-5,8-9H2,1-2H3;2-3,6-7,11-12H,4-5,8-10H2,1H3
InChIKeyMVDZEWLGHVJRJF-UHFFFAOYSA-N
XLogP4.23
TPSA126.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.82
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-methyl-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
The IUPAC name of 7-fluoro-6-methyl-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline (CID 163789142) is 7-fluoro-6-methyl-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline.
What is the SMILES notation for 7-fluoro-6-methyl-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
The canonical SMILES for 7-fluoro-6-methyl-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline is CS(=O)(=O)CC1CCCN(c2ncnc3ccccc23)C1.Cc1cc2c(N3CCCC(CS(C)(=O)=O)C3)ncnc2cc1F.
What is the InChIKey of 7-fluoro-6-methyl-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
The InChIKey is MVDZEWLGHVJRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2S.C15H19N3O2S/c1-11-6-13-15(7-14(11)17)18-10-19-16(13)20-5-3-4-12(8-20)9-23(2,21)22;1-21(19,20)10-12-5-4-8-18(9-12)15-13-6-2-3-7-14(13)16-11-17-15/h6-7,10,12H,3-5,8-9H2,1-2H3;2-3,6-7,11-12H,4-5,8-10H2,1H3.
What are the key properties of 7-fluoro-6-methyl-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
7-fluoro-6-methyl-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline has a molecular weight of 642.82 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-methyl-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline;4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline is sourced from PubChem (CID 163789142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).