7,7-dimethyl-6-[4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine

C26H36N6O3S — CID 58909810

IUPAC7,7-dimethyl-6-[4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CN3CCN(S(C)(=O)=O)CC3)CC2)cc1
InChIInChI=1S/C26H36N6O3S/c1-26(2)23(30-22-24(27)28-17-29-25(22)35-26)21-10-8-20(9-11-21)19-6-4-18(5-7-19)16-31-12-14-32(15-13-31)36(3,33)34/h8-11,17-19H,4-7,12-16H2,1-3H3,(H2,27,28,29)
InChIKeySJLHLLOFROSRMP-UHFFFAOYSA-N
MW512.68 g/mol
LogP3.20
Rot. Bonds5

About 7,7-dimethyl-6-[4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine

7,7-dimethyl-6-[4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine (PubChem CID 58909810) has the molecular formula C26H36N6O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is 7,7-dimethyl-6-[4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine.

Molecular Properties

Compound Name7,7-dimethyl-6-[4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine
PubChem CID58909810
Molecular FormulaC26H36N6O3S
Molecular Weight512.68 g/mol
Exact Mass512.26
IUPAC Name7,7-dimethyl-6-[4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CN3CCN(S(C)(=O)=O)CC3)CC2)cc1
InChIInChI=1S/C26H36N6O3S/c1-26(2)23(30-22-24(27)28-17-29-25(22)35-26)21-10-8-20(9-11-21)19-6-4-18(5-7-19)16-31-12-14-32(15-13-31)36(3,33)34/h8-11,17-19H,4-7,12-16H2,1-3H3,(H2,27,28,29)
InChIKeySJLHLLOFROSRMP-UHFFFAOYSA-N
XLogP3.20
TPSA114.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-6-[4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine?
The IUPAC name of 7,7-dimethyl-6-[4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine (CID 58909810) is 7,7-dimethyl-6-[4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine.
What is the SMILES notation for 7,7-dimethyl-6-[4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine?
The canonical SMILES for 7,7-dimethyl-6-[4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine is CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CN3CCN(S(C)(=O)=O)CC3)CC2)cc1.
What is the InChIKey of 7,7-dimethyl-6-[4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine?
The InChIKey is SJLHLLOFROSRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3S/c1-26(2)23(30-22-24(27)28-17-29-25(22)35-26)21-10-8-20(9-11-21)19-6-4-18(5-7-19)16-31-12-14-32(15-13-31)36(3,33)34/h8-11,17-19H,4-7,12-16H2,1-3H3,(H2,27,28,29).
What are the key properties of 7,7-dimethyl-6-[4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine?
7,7-dimethyl-6-[4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine has a molecular weight of 512.68 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-6-[4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine is sourced from PubChem (CID 58909810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).