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

C23H25N7O2S — CID 22031509

IUPACN-[4-[[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CN2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)cc1
InChIInChI=1S/C23H25N7O2S/c1-33(31,32)28-20-5-2-17(3-6-20)15-29-8-10-30(11-9-29)23-21-12-18(19-13-26-27-14-19)4-7-22(21)24-16-25-23/h2-7,12-14,16,28H,8-11,15H2,1H3,(H,26,27)
InChIKeyQSWGEIMEXNZJND-UHFFFAOYSA-N
MW463.57 g/mol
LogP2.71
Rot. Bonds6

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

N-[4-[[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]methyl]phenyl]methanesulfonamide (PubChem CID 22031509) has the molecular formula C23H25N7O2S and a molecular weight of 463.57 g/mol. Its IUPAC name is N-[4-[[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]methyl]phenyl]methanesulfonamide
PubChem CID22031509
Molecular FormulaC23H25N7O2S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC NameN-[4-[[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CN2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)cc1
InChIInChI=1S/C23H25N7O2S/c1-33(31,32)28-20-5-2-17(3-6-20)15-29-8-10-30(11-9-29)23-21-12-18(19-13-26-27-14-19)4-7-22(21)24-16-25-23/h2-7,12-14,16,28H,8-11,15H2,1H3,(H,26,27)
InChIKeyQSWGEIMEXNZJND-UHFFFAOYSA-N
XLogP2.71
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]methyl]phenyl]methanesulfonamide (CID 22031509) is N-[4-[[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(CN2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)cc1.
What is the InChIKey of N-[4-[[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]methyl]phenyl]methanesulfonamide?
The InChIKey is QSWGEIMEXNZJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2S/c1-33(31,32)28-20-5-2-17(3-6-20)15-29-8-10-30(11-9-29)23-21-12-18(19-13-26-27-14-19)4-7-22(21)24-16-25-23/h2-7,12-14,16,28H,8-11,15H2,1H3,(H,26,27).
What are the key properties of N-[4-[[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]methyl]phenyl]methanesulfonamide?
N-[4-[[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]methyl]phenyl]methanesulfonamide has a molecular weight of 463.57 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 22031509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).