[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-4-[[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexyl]amino]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite

C30H34FIN8O3S — CID 134386902

IUPAC[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-4-[[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexyl]amino]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
SMILESCOc1ccc(CNc2ncnc3c2c(-c2ncc(F)c(N[C@@H]4CCC[C@H](C(=O)N5CCCC5)C4)n2)cn3SI)c(OC)c1
InChIInChI=1S/C30H34FIN8O3S/c1-42-21-9-8-19(24(13-21)43-2)14-33-28-25-22(16-40(44-32)29(25)36-17-35-28)26-34-15-23(31)27(38-26)37-20-7-5-6-18(12-20)30(41)39-10-3-4-11-39/h8-9,13,15-18,20H,3-7,10-12,14H2,1-2H3,(H,33,35,36)(H,34,37,38)/t18-,20+/m0/s1
InChIKeyANLFHVGCFMXDCL-AZUAARDMSA-N
MW732.62 g/mol
LogP6.10
Rot. Bonds10

About [4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-4-[[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexyl]amino]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite

[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-4-[[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexyl]amino]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite (PubChem CID 134386902) has the molecular formula C30H34FIN8O3S and a molecular weight of 732.62 g/mol. Its IUPAC name is [4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-4-[[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexyl]amino]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite.

Molecular Properties

Compound Name[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-4-[[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexyl]amino]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
PubChem CID134386902
Molecular FormulaC30H34FIN8O3S
Molecular Weight732.62 g/mol
Exact Mass732.15
IUPAC Name[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-4-[[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexyl]amino]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
SMILESCOc1ccc(CNc2ncnc3c2c(-c2ncc(F)c(N[C@@H]4CCC[C@H](C(=O)N5CCCC5)C4)n2)cn3SI)c(OC)c1
InChIInChI=1S/C30H34FIN8O3S/c1-42-21-9-8-19(24(13-21)43-2)14-33-28-25-22(16-40(44-32)29(25)36-17-35-28)26-34-15-23(31)27(38-26)37-20-7-5-6-18(12-20)30(41)39-10-3-4-11-39/h8-9,13,15-18,20H,3-7,10-12,14H2,1-2H3,(H,33,35,36)(H,34,37,38)/t18-,20+/m0/s1
InChIKeyANLFHVGCFMXDCL-AZUAARDMSA-N
XLogP6.10
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.62
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-4-[[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexyl]amino]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-4-[[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexyl]amino]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
The IUPAC name of [4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-4-[[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexyl]amino]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite (CID 134386902) is [4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-4-[[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexyl]amino]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite.
What is the SMILES notation for [4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-4-[[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexyl]amino]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
The canonical SMILES for [4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-4-[[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexyl]amino]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite is COc1ccc(CNc2ncnc3c2c(-c2ncc(F)c(N[C@@H]4CCC[C@H](C(=O)N5CCCC5)C4)n2)cn3SI)c(OC)c1.
What is the InChIKey of [4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-4-[[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexyl]amino]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
The InChIKey is ANLFHVGCFMXDCL-AZUAARDMSA-N. The full InChI is InChI=1S/C30H34FIN8O3S/c1-42-21-9-8-19(24(13-21)43-2)14-33-28-25-22(16-40(44-32)29(25)36-17-35-28)26-34-15-23(31)27(38-26)37-20-7-5-6-18(12-20)30(41)39-10-3-4-11-39/h8-9,13,15-18,20H,3-7,10-12,14H2,1-2H3,(H,33,35,36)(H,34,37,38)/t18-,20+/m0/s1.
What are the key properties of [4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-4-[[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexyl]amino]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-4-[[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexyl]amino]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite has a molecular weight of 732.62 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-4-[[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexyl]amino]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite is sourced from PubChem (CID 134386902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).