2-[1-(6-cyano-7-fluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)acetic acid

C17H18FN5O4S — CID 146331844

IUPAC2-[1-(6-cyano-7-fluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)acetic acid
SMILESCS(=O)(=O)NC(C(=O)O)C1CCCN(c2ncnc3cc(F)c(C#N)cc23)C1
InChIInChI=1S/C17H18FN5O4S/c1-28(26,27)22-15(17(24)25)10-3-2-4-23(8-10)16-12-5-11(7-19)13(18)6-14(12)20-9-21-16/h5-6,9-10,15,22H,2-4,8H2,1H3,(H,24,25)
InChIKeyHFRFHAUDSMPLEM-UHFFFAOYSA-N
MW407.43 g/mol
LogP0.86
Rot. Bonds5

About 2-[1-(6-cyano-7-fluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)acetic acid

2-[1-(6-cyano-7-fluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)acetic acid (PubChem CID 146331844) has the molecular formula C17H18FN5O4S and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[1-(6-cyano-7-fluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)acetic acid.

Molecular Properties

Compound Name2-[1-(6-cyano-7-fluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)acetic acid
PubChem CID146331844
Molecular FormulaC17H18FN5O4S
Molecular Weight407.43 g/mol
Exact Mass407.11
IUPAC Name2-[1-(6-cyano-7-fluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)acetic acid
SMILESCS(=O)(=O)NC(C(=O)O)C1CCCN(c2ncnc3cc(F)c(C#N)cc23)C1
InChIInChI=1S/C17H18FN5O4S/c1-28(26,27)22-15(17(24)25)10-3-2-4-23(8-10)16-12-5-11(7-19)13(18)6-14(12)20-9-21-16/h5-6,9-10,15,22H,2-4,8H2,1H3,(H,24,25)
InChIKeyHFRFHAUDSMPLEM-UHFFFAOYSA-N
XLogP0.86
TPSA136.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-(6-cyano-7-fluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)acetic acid with MolForge

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Related Compounds

N-[[1-(6-cyano-7-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-2-methylpropane-2-sulfonamide
CID 142582846
N-[[1-(6-cyano-7-fluoro-2-oxo-1H-quinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
CID 142582674
N-[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide
CID 142582682
4-[(3R)-3-methylpiperidin-1-yl]quinazoline-7-carboxylic acid
CID 1414117
N-[4-[3-[amino(methylsulfonyl)methyl]piperidin-1-yl]quinazolin-6-yl]pyridine-2-carboxamide
CID 139577521
N-[[1-(6-cyano-7-fluoro-2-hydroxy-1,2-dihydroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
CID 170290816
N-[(3R)-1-quinazolin-4-ylpiperidin-3-yl]methanesulfonamide
CID 36834296
N-[5-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]-1H-pyrazol-4-yl]acetamide
CID 75474205
4-(7-chloro-6-cyanoquinazolin-4-yl)piperazine-2-carboxamide;ethane
CID 144829202
1-(1-quinazolin-4-ylpiperidin-3-yl)ethanol
CID 133397903
N-cyclopropyl-1-(6,7-dimethoxyquinazolin-4-yl)piperidine-3-carboxamide
CID 165435283
N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-3-yl]-2,2-dimethylpropanamide
CID 163357922

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-cyano-7-fluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)acetic acid?
The IUPAC name of 2-[1-(6-cyano-7-fluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)acetic acid (CID 146331844) is 2-[1-(6-cyano-7-fluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)acetic acid.
What is the SMILES notation for 2-[1-(6-cyano-7-fluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)acetic acid?
The canonical SMILES for 2-[1-(6-cyano-7-fluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)acetic acid is CS(=O)(=O)NC(C(=O)O)C1CCCN(c2ncnc3cc(F)c(C#N)cc23)C1.
What is the InChIKey of 2-[1-(6-cyano-7-fluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)acetic acid?
The InChIKey is HFRFHAUDSMPLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O4S/c1-28(26,27)22-15(17(24)25)10-3-2-4-23(8-10)16-12-5-11(7-19)13(18)6-14(12)20-9-21-16/h5-6,9-10,15,22H,2-4,8H2,1H3,(H,24,25).
What are the key properties of 2-[1-(6-cyano-7-fluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)acetic acid?
2-[1-(6-cyano-7-fluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)acetic acid has a molecular weight of 407.43 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-cyano-7-fluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)acetic acid is sourced from PubChem (CID 146331844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).