[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate

C16H22IN5O2 — CID 138617490

IUPAC[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCCC(n2cc(I)c3c(N)ncnc32)C1
InChIInChI=1S/C16H22IN5O2/c1-16(2,3)15(23)24-21-6-4-5-10(7-21)22-8-11(17)12-13(18)19-9-20-14(12)22/h8-10H,4-7H2,1-3H3,(H2,18,19,20)
InChIKeyHVQJHCDVUZDKGH-UHFFFAOYSA-N
MW443.29 g/mol
LogP2.76
Rot. Bonds2

About [3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate

[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 138617490) has the molecular formula C16H22IN5O2 and a molecular weight of 443.29 g/mol. Its IUPAC name is [3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID138617490
Molecular FormulaC16H22IN5O2
Molecular Weight443.29 g/mol
Exact Mass443.08
IUPAC Name[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCCC(n2cc(I)c3c(N)ncnc32)C1
InChIInChI=1S/C16H22IN5O2/c1-16(2,3)15(23)24-21-6-4-5-10(7-21)22-8-11(17)12-13(18)19-9-20-14(12)22/h8-10H,4-7H2,1-3H3,(H2,18,19,20)
InChIKeyHVQJHCDVUZDKGH-UHFFFAOYSA-N
XLogP2.76
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 52.76
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

tert-butyl 4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-tert-butylpiperidine-1-carboxylate
CID 166748942
tert-butyl (2S)-4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate
CID 156857468
4-amino-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 175161648
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
4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 166758760
[3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate
CID 57059639
tert-butyl 2-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate
CID 71014270
7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
CID 70975742
7-[3-[(E)-2-(azetidin-1-yl)ethenyl]cyclobutyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
CID 166696366
sodium;3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutan-1-one;periodate
CID 158702381
tert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 90311851

Frequently Asked Questions

What is the IUPAC name of [3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate (CID 138617490) is [3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCCC(n2cc(I)c3c(N)ncnc32)C1.
What is the InChIKey of [3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is HVQJHCDVUZDKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22IN5O2/c1-16(2,3)15(23)24-21-6-4-5-10(7-21)22-8-11(17)12-13(18)19-9-20-14(12)22/h8-10H,4-7H2,1-3H3,(H2,18,19,20).
What are the key properties of [3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate?
[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 443.29 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 138617490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).