8-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]quinazoline-2,8-diamine

C26H34N6O3S — CID 72724870

IUPAC8-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]quinazoline-2,8-diamine
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2cccc(NC3CCCCC3)c2n1
InChIInChI=1S/C26H34N6O3S/c1-35-24-17-21(31-13-15-32(16-14-31)36(2,33)34)11-12-22(24)29-26-27-18-19-7-6-10-23(25(19)30-26)28-20-8-4-3-5-9-20/h6-7,10-12,17-18,20,28H,3-5,8-9,13-16H2,1-2H3,(H,27,29,30)
InChIKeyYUJMXGXTHYJMGB-UHFFFAOYSA-N
MW510.66 g/mol
LogP4.21
Rot. Bonds7

About 8-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]quinazoline-2,8-diamine

8-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]quinazoline-2,8-diamine (PubChem CID 72724870) has the molecular formula C26H34N6O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is 8-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]quinazoline-2,8-diamine.

Molecular Properties

Compound Name8-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]quinazoline-2,8-diamine
PubChem CID72724870
Molecular FormulaC26H34N6O3S
Molecular Weight510.66 g/mol
Exact Mass510.24
IUPAC Name8-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]quinazoline-2,8-diamine
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2cccc(NC3CCCCC3)c2n1
InChIInChI=1S/C26H34N6O3S/c1-35-24-17-21(31-13-15-32(16-14-31)36(2,33)34)11-12-22(24)29-26-27-18-19-7-6-10-23(25(19)30-26)28-20-8-4-3-5-9-20/h6-7,10-12,17-18,20,28H,3-5,8-9,13-16H2,1-2H3,(H,27,29,30)
InChIKeyYUJMXGXTHYJMGB-UHFFFAOYSA-N
XLogP4.21
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]quinazoline-2,8-diamine?
The IUPAC name of 8-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]quinazoline-2,8-diamine (CID 72724870) is 8-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]quinazoline-2,8-diamine.
What is the SMILES notation for 8-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]quinazoline-2,8-diamine?
The canonical SMILES for 8-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]quinazoline-2,8-diamine is COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2cccc(NC3CCCCC3)c2n1.
What is the InChIKey of 8-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]quinazoline-2,8-diamine?
The InChIKey is YUJMXGXTHYJMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3S/c1-35-24-17-21(31-13-15-32(16-14-31)36(2,33)34)11-12-22(24)29-26-27-18-19-7-6-10-23(25(19)30-26)28-20-8-4-3-5-9-20/h6-7,10-12,17-18,20,28H,3-5,8-9,13-16H2,1-2H3,(H,27,29,30).
What are the key properties of 8-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]quinazoline-2,8-diamine?
8-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]quinazoline-2,8-diamine has a molecular weight of 510.66 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]quinazoline-2,8-diamine is sourced from PubChem (CID 72724870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).