7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine

C16H22IN5O2S — CID 70975742

IUPAC7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(I)cn2C1CCC(N2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C16H22IN5O2S/c17-13-9-22(16-14(13)15(18)19-10-20-16)12-3-1-11(2-4-12)21-5-7-25(23,24)8-6-21/h9-12H,1-8H2,(H2,18,19,20)
InChIKeyGFVJVHPPYZCKNN-UHFFFAOYSA-N
MW475.36 g/mol
LogP1.83
Rot. Bonds2

About 7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine

7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 70975742) has the molecular formula C16H22IN5O2S and a molecular weight of 475.36 g/mol. Its IUPAC name is 7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID70975742
Molecular FormulaC16H22IN5O2S
Molecular Weight475.36 g/mol
Exact Mass475.05
IUPAC Name7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(I)cn2C1CCC(N2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C16H22IN5O2S/c17-13-9-22(16-14(13)15(18)19-10-20-16)12-3-1-11(2-4-12)21-5-7-25(23,24)8-6-21/h9-12H,1-8H2,(H2,18,19,20)
InChIKeyGFVJVHPPYZCKNN-UHFFFAOYSA-N
XLogP1.83
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 166758760
tert-butyl (2S)-4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate
CID 156857468
sodium;3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutan-1-one;periodate
CID 158702381
7-[3-[(E)-2-(azetidin-1-yl)ethenyl]cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
CID 166696366
1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162728756
1-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 175353197
[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 138617490
5-(2-aminopyrimidin-5-yl)-7-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
CID 162364990
tert-butyl 4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-tert-butylpiperidine-1-carboxylate
CID 166748942
5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857280
(2R,3R,4R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 11689081
5-bromo-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 164579497

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine (CID 70975742) is 7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(I)cn2C1CCC(N2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of 7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is GFVJVHPPYZCKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22IN5O2S/c17-13-9-22(16-14(13)15(18)19-10-20-16)12-3-1-11(2-4-12)21-5-7-25(23,24)8-6-21/h9-12H,1-8H2,(H2,18,19,20).
What are the key properties of 7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?
7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 475.36 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 70975742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).