N-[4-[[1-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperidin-4-yl]methyl]phenyl]methanesulfonamide

C30H29FN6O2S — CID 22031821

IUPACN-[4-[[1-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperidin-4-yl]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CC2CCN(c3ncnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cc34)CC2)cc1
InChIInChI=1S/C30H29FN6O2S/c1-40(38,39)36-25-9-2-20(3-10-25)16-21-12-14-37(15-13-21)30-26-17-23(6-11-28(26)32-19-33-30)27-18-34-35-29(27)22-4-7-24(31)8-5-22/h2-11,17-19,21,36H,12-16H2,1H3,(H,34,35)
InChIKeyGWDLQDOLIIICMN-UHFFFAOYSA-N
MW556.67 g/mol
LogP5.66
Rot. Bonds7

About N-[4-[[1-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperidin-4-yl]methyl]phenyl]methanesulfonamide

N-[4-[[1-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperidin-4-yl]methyl]phenyl]methanesulfonamide (PubChem CID 22031821) has the molecular formula C30H29FN6O2S and a molecular weight of 556.67 g/mol. Its IUPAC name is N-[4-[[1-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperidin-4-yl]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[1-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperidin-4-yl]methyl]phenyl]methanesulfonamide
PubChem CID22031821
Molecular FormulaC30H29FN6O2S
Molecular Weight556.67 g/mol
Exact Mass556.21
IUPAC NameN-[4-[[1-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperidin-4-yl]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CC2CCN(c3ncnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cc34)CC2)cc1
InChIInChI=1S/C30H29FN6O2S/c1-40(38,39)36-25-9-2-20(3-10-25)16-21-12-14-37(15-13-21)30-26-17-23(6-11-28(26)32-19-33-30)27-18-34-35-29(27)22-4-7-24(31)8-5-22/h2-11,17-19,21,36H,12-16H2,1H3,(H,34,35)
InChIKeyGWDLQDOLIIICMN-UHFFFAOYSA-N
XLogP5.66
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperidin-4-yl]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[[1-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperidin-4-yl]methyl]phenyl]methanesulfonamide (CID 22031821) is N-[4-[[1-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperidin-4-yl]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[1-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperidin-4-yl]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[1-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperidin-4-yl]methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(CC2CCN(c3ncnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cc34)CC2)cc1.
What is the InChIKey of N-[4-[[1-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperidin-4-yl]methyl]phenyl]methanesulfonamide?
The InChIKey is GWDLQDOLIIICMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O2S/c1-40(38,39)36-25-9-2-20(3-10-25)16-21-12-14-37(15-13-21)30-26-17-23(6-11-28(26)32-19-33-30)27-18-34-35-29(27)22-4-7-24(31)8-5-22/h2-11,17-19,21,36H,12-16H2,1H3,(H,34,35).
What are the key properties of N-[4-[[1-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperidin-4-yl]methyl]phenyl]methanesulfonamide?
N-[4-[[1-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperidin-4-yl]methyl]phenyl]methanesulfonamide has a molecular weight of 556.67 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperidin-4-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 22031821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).