2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-6,7-dipropoxyquinazolin-4-amine

C30H35N5O4S — CID 10325519

IUPAC2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-6,7-dipropoxyquinazolin-4-amine
SMILESCCCOc1cc2nc(N3CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N)c2cc1OCCC
InChIInChI=1S/C30H35N5O4S/c1-3-18-38-27-20-25-26(21-28(27)39-19-4-2)32-30(33-29(25)31)34-14-16-35(17-15-34)40(36,37)24-12-10-23(11-13-24)22-8-6-5-7-9-22/h5-13,20-21H,3-4,14-19H2,1-2H3,(H2,31,32,33)
InChIKeyKXPUEITXEVAXKS-UHFFFAOYSA-N
MW561.71 g/mol
LogP4.97
Rot. Bonds10

About 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-6,7-dipropoxyquinazolin-4-amine

2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-6,7-dipropoxyquinazolin-4-amine (PubChem CID 10325519) has the molecular formula C30H35N5O4S and a molecular weight of 561.71 g/mol. Its IUPAC name is 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-6,7-dipropoxyquinazolin-4-amine.

Molecular Properties

Compound Name2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-6,7-dipropoxyquinazolin-4-amine
PubChem CID10325519
Molecular FormulaC30H35N5O4S
Molecular Weight561.71 g/mol
Exact Mass561.24
IUPAC Name2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-6,7-dipropoxyquinazolin-4-amine
SMILESCCCOc1cc2nc(N3CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N)c2cc1OCCC
InChIInChI=1S/C30H35N5O4S/c1-3-18-38-27-20-25-26(21-28(27)39-19-4-2)32-30(33-29(25)31)34-14-16-35(17-15-34)40(36,37)24-12-10-23(11-13-24)22-8-6-5-7-9-22/h5-13,20-21H,3-4,14-19H2,1-2H3,(H2,31,32,33)
InChIKeyKXPUEITXEVAXKS-UHFFFAOYSA-N
XLogP4.97
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-6,7-dipropoxyquinazolin-4-amine?
The IUPAC name of 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-6,7-dipropoxyquinazolin-4-amine (CID 10325519) is 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-6,7-dipropoxyquinazolin-4-amine.
What is the SMILES notation for 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-6,7-dipropoxyquinazolin-4-amine?
The canonical SMILES for 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-6,7-dipropoxyquinazolin-4-amine is CCCOc1cc2nc(N3CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N)c2cc1OCCC.
What is the InChIKey of 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-6,7-dipropoxyquinazolin-4-amine?
The InChIKey is KXPUEITXEVAXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4S/c1-3-18-38-27-20-25-26(21-28(27)39-19-4-2)32-30(33-29(25)31)34-14-16-35(17-15-34)40(36,37)24-12-10-23(11-13-24)22-8-6-5-7-9-22/h5-13,20-21H,3-4,14-19H2,1-2H3,(H2,31,32,33).
What are the key properties of 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-6,7-dipropoxyquinazolin-4-amine?
2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-6,7-dipropoxyquinazolin-4-amine has a molecular weight of 561.71 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-6,7-dipropoxyquinazolin-4-amine is sourced from PubChem (CID 10325519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).