N-[4-[2-[[2-[4-(azetidin-3-yl)piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide

C24H31N7O2S — CID 162353528

IUPACN-[4-[2-[[2-[4-(azetidin-3-yl)piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CCNc2nc(N3CCN(C4CNC4)CC3)nc3ccccc23)cc1
InChIInChI=1S/C24H31N7O2S/c1-34(32,33)29-19-8-6-18(7-9-19)10-11-26-23-21-4-2-3-5-22(21)27-24(28-23)31-14-12-30(13-15-31)20-16-25-17-20/h2-9,20,25,29H,10-17H2,1H3,(H,26,27,28)
InChIKeyWBDOYVVHORDKCG-UHFFFAOYSA-N
MW481.63 g/mol
LogP1.75
Rot. Bonds8

About N-[4-[2-[[2-[4-(azetidin-3-yl)piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide

N-[4-[2-[[2-[4-(azetidin-3-yl)piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide (PubChem CID 162353528) has the molecular formula C24H31N7O2S and a molecular weight of 481.63 g/mol. Its IUPAC name is N-[4-[2-[[2-[4-(azetidin-3-yl)piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[2-[4-(azetidin-3-yl)piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide
PubChem CID162353528
Molecular FormulaC24H31N7O2S
Molecular Weight481.63 g/mol
Exact Mass481.23
IUPAC NameN-[4-[2-[[2-[4-(azetidin-3-yl)piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CCNc2nc(N3CCN(C4CNC4)CC3)nc3ccccc23)cc1
InChIInChI=1S/C24H31N7O2S/c1-34(32,33)29-19-8-6-18(7-9-19)10-11-26-23-21-4-2-3-5-22(21)27-24(28-23)31-14-12-30(13-15-31)20-16-25-17-20/h2-9,20,25,29H,10-17H2,1H3,(H,26,27,28)
InChIKeyWBDOYVVHORDKCG-UHFFFAOYSA-N
XLogP1.75
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[2-[4-(azetidin-3-yl)piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[[2-[4-(azetidin-3-yl)piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide (CID 162353528) is N-[4-[2-[[2-[4-(azetidin-3-yl)piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[[2-[4-(azetidin-3-yl)piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[[2-[4-(azetidin-3-yl)piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(CCNc2nc(N3CCN(C4CNC4)CC3)nc3ccccc23)cc1.
What is the InChIKey of N-[4-[2-[[2-[4-(azetidin-3-yl)piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide?
The InChIKey is WBDOYVVHORDKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O2S/c1-34(32,33)29-19-8-6-18(7-9-19)10-11-26-23-21-4-2-3-5-22(21)27-24(28-23)31-14-12-30(13-15-31)20-16-25-17-20/h2-9,20,25,29H,10-17H2,1H3,(H,26,27,28).
What are the key properties of N-[4-[2-[[2-[4-(azetidin-3-yl)piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide?
N-[4-[2-[[2-[4-(azetidin-3-yl)piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide has a molecular weight of 481.63 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[2-[4-(azetidin-3-yl)piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 162353528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).