4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-4-ylquinazoline

C27H29N5O2S — CID 55515853

IUPAC4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-4-ylquinazoline
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccncc4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C27H29N5O2S/c1-27(2,3)21-8-10-22(11-9-21)35(33,34)32-18-16-31(17-19-32)26-23-6-4-5-7-24(23)29-25(30-26)20-12-14-28-15-13-20/h4-15H,16-19H2,1-3H3
InChIKeyCLVPWEZRHCNPBX-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.50
Rot. Bonds4

About 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-4-ylquinazoline

4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-4-ylquinazoline (PubChem CID 55515853) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-4-ylquinazoline.

Molecular Properties

Compound Name4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-4-ylquinazoline
PubChem CID55515853
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC Name4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-4-ylquinazoline
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccncc4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C27H29N5O2S/c1-27(2,3)21-8-10-22(11-9-21)35(33,34)32-18-16-31(17-19-32)26-23-6-4-5-7-24(23)29-25(30-26)20-12-14-28-15-13-20/h4-15H,16-19H2,1-3H3
InChIKeyCLVPWEZRHCNPBX-UHFFFAOYSA-N
XLogP4.50
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-4-ylquinazoline?
The IUPAC name of 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-4-ylquinazoline (CID 55515853) is 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-4-ylquinazoline.
What is the SMILES notation for 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-4-ylquinazoline?
The canonical SMILES for 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-4-ylquinazoline is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccncc4)nc4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-4-ylquinazoline?
The InChIKey is CLVPWEZRHCNPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-27(2,3)21-8-10-22(11-9-21)35(33,34)32-18-16-31(17-19-32)26-23-6-4-5-7-24(23)29-25(30-26)20-12-14-28-15-13-20/h4-15H,16-19H2,1-3H3.
What are the key properties of 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-4-ylquinazoline?
4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-4-ylquinazoline has a molecular weight of 487.63 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-4-ylquinazoline is sourced from PubChem (CID 55515853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).