2-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine

C22H29N7O3S — CID 69263762

IUPAC2-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine
SMILESCc1cc(CN2CCS(=O)(=O)CC2)ccc1Nc1nc(NC2CCOCC2)c2[nH]cnc2n1
InChIInChI=1S/C22H29N7O3S/c1-15-12-16(13-29-6-10-33(30,31)11-7-29)2-3-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-17-4-8-32-9-5-17/h2-3,12,14,17H,4-11,13H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyUSYOYZZQBLVEKI-UHFFFAOYSA-N
MW471.59 g/mol
LogP2.23
Rot. Bonds6

About 2-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine

2-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine (PubChem CID 69263762) has the molecular formula C22H29N7O3S and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine
PubChem CID69263762
Molecular FormulaC22H29N7O3S
Molecular Weight471.59 g/mol
Exact Mass471.21
IUPAC Name2-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine
SMILESCc1cc(CN2CCS(=O)(=O)CC2)ccc1Nc1nc(NC2CCOCC2)c2[nH]cnc2n1
InChIInChI=1S/C22H29N7O3S/c1-15-12-16(13-29-6-10-33(30,31)11-7-29)2-3-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-17-4-8-32-9-5-17/h2-3,12,14,17H,4-11,13H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyUSYOYZZQBLVEKI-UHFFFAOYSA-N
XLogP2.23
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine?
The IUPAC name of 2-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine (CID 69263762) is 2-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine is Cc1cc(CN2CCS(=O)(=O)CC2)ccc1Nc1nc(NC2CCOCC2)c2[nH]cnc2n1.
What is the InChIKey of 2-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine?
The InChIKey is USYOYZZQBLVEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3S/c1-15-12-16(13-29-6-10-33(30,31)11-7-29)2-3-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-17-4-8-32-9-5-17/h2-3,12,14,17H,4-11,13H2,1H3,(H3,23,24,25,26,27,28).
What are the key properties of 2-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine?
2-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine has a molecular weight of 471.59 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine is sourced from PubChem (CID 69263762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).