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

C16H17FN4O2S — CID 152824385

IUPAC6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
SMILES[C-]#[N+]c1cc2ncnc(N3CCCC(CS(C)(=O)=O)C3)c2cc1F
InChIInChI=1S/C16H17FN4O2S/c1-18-15-7-14-12(6-13(15)17)16(20-10-19-14)21-5-3-4-11(8-21)9-24(2,22)23/h6-7,10-11H,3-5,8-9H2,2H3
InChIKeySUNPDCJLBAGVNA-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.58
Rot. Bonds3

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

6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline (PubChem CID 152824385) has the molecular formula C16H17FN4O2S and a molecular weight of 348.40 g/mol. Its IUPAC name is 6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline.

Molecular Properties

Compound Name6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
PubChem CID152824385
Molecular FormulaC16H17FN4O2S
Molecular Weight348.40 g/mol
Exact Mass348.11
IUPAC Name6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline
SMILES[C-]#[N+]c1cc2ncnc(N3CCCC(CS(C)(=O)=O)C3)c2cc1F
InChIInChI=1S/C16H17FN4O2S/c1-18-15-7-14-12(6-13(15)17)16(20-10-19-14)21-5-3-4-11(8-21)9-24(2,22)23/h6-7,10-11H,3-5,8-9H2,2H3
InChIKeySUNPDCJLBAGVNA-UHFFFAOYSA-N
XLogP2.58
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]quinazoline
CID 9207874
4-amino-6-[[(1S)-1-[6-fluoro-4-(2-methylsulfonylethylamino)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 49872925
6-fluoro-7-(4-methyl-3-pyridinyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine
CID 164514641
N-[4-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylmethyl]phenyl]quinazolin-4-amine
CID 9909985
N-[4-[[(E)-2-phenylethenyl]sulfonylmethyl]phenyl]quinazolin-4-amine
CID 44375065
6-methyl-N-((1R,4R)-4-(3-(methylsulfonyl)azetidin-1-yl)cyclohexyl)quinazolin-4-amine
CID 121255045
4-((trans)-4-(((6-Methylquinazolin-4-yl)amino)cyclohexyl)thiomorpholine-1,1-dioxide
CID 121258915
4-({trans-4-[4-(Methylsulfonyl)piperidin-1-yl]cyclohexyl}amino) quinazoline-6-carbonitrile
CID 130274604
4-({trans-4-[3-(Methylsulfonyl)pyrrolidin-1-yl]cyclohexyl}amino) quinazoline-6-carbonitrile
CID 130274769
trans-N-[(1S)-1-methyl-2-(methylsulfonyl)ethyl]-N''-(6-methylquinazolin-4-yl)cyclohexane-1,4-diamine
CID 130377616
3-[4-[2-(Trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide
CID 16294320
N-[4-[[(E)-2-(2,4-difluorophenyl)ethenyl]sulfonylmethyl]phenyl]quinazolin-4-amine
CID 44375240

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
The IUPAC name of 6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline (CID 152824385) is 6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline.
What is the SMILES notation for 6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
The canonical SMILES for 6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline is [C-]#[N+]c1cc2ncnc(N3CCCC(CS(C)(=O)=O)C3)c2cc1F.
What is the InChIKey of 6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
The InChIKey is SUNPDCJLBAGVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2S/c1-18-15-7-14-12(6-13(15)17)16(20-10-19-14)21-5-3-4-11(8-21)9-24(2,22)23/h6-7,10-11H,3-5,8-9H2,2H3.
What are the key properties of 6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline?
6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline has a molecular weight of 348.40 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-isocyano-4-[3-(methylsulfonylmethyl)piperidin-1-yl]quinazoline is sourced from PubChem (CID 152824385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).