[3-(4,6-dimethoxy-2-methylpyrimidin-5-yl)-6-[2-(4-ethylpiperazin-1-yl)ethylcarbamoylamino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite

C23H31FN8O3S — CID 163252089

IUPAC[3-(4,6-dimethoxy-2-methylpyrimidin-5-yl)-6-[2-(4-ethylpiperazin-1-yl)ethylcarbamoylamino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
SMILESCCN1CCN(CCNC(=O)Nc2ccc3c(-c4c(OC)nc(C)nc4OC)cn(SF)c3n2)CC1
InChIInChI=1S/C23H31FN8O3S/c1-5-30-10-12-31(13-11-30)9-8-25-23(33)29-18-7-6-16-17(14-32(36-24)20(16)28-18)19-21(34-3)26-15(2)27-22(19)35-4/h6-7,14H,5,8-13H2,1-4H3,(H2,25,28,29,33)
InChIKeyNASOZFOVIZGIPJ-UHFFFAOYSA-N
MW518.62 g/mol
LogP2.96
Rot. Bonds9

About [3-(4,6-dimethoxy-2-methylpyrimidin-5-yl)-6-[2-(4-ethylpiperazin-1-yl)ethylcarbamoylamino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite

[3-(4,6-dimethoxy-2-methylpyrimidin-5-yl)-6-[2-(4-ethylpiperazin-1-yl)ethylcarbamoylamino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite (PubChem CID 163252089) has the molecular formula C23H31FN8O3S and a molecular weight of 518.62 g/mol. Its IUPAC name is [3-(4,6-dimethoxy-2-methylpyrimidin-5-yl)-6-[2-(4-ethylpiperazin-1-yl)ethylcarbamoylamino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[3-(4,6-dimethoxy-2-methylpyrimidin-5-yl)-6-[2-(4-ethylpiperazin-1-yl)ethylcarbamoylamino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
PubChem CID163252089
Molecular FormulaC23H31FN8O3S
Molecular Weight518.62 g/mol
Exact Mass518.22
IUPAC Name[3-(4,6-dimethoxy-2-methylpyrimidin-5-yl)-6-[2-(4-ethylpiperazin-1-yl)ethylcarbamoylamino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
SMILESCCN1CCN(CCNC(=O)Nc2ccc3c(-c4c(OC)nc(C)nc4OC)cn(SF)c3n2)CC1
InChIInChI=1S/C23H31FN8O3S/c1-5-30-10-12-31(13-11-30)9-8-25-23(33)29-18-7-6-16-17(14-32(36-24)20(16)28-18)19-21(34-3)26-15(2)27-22(19)35-4/h6-7,14H,5,8-13H2,1-4H3,(H2,25,28,29,33)
InChIKeyNASOZFOVIZGIPJ-UHFFFAOYSA-N
XLogP2.96
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[3-(2,6-dimethoxyphenyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methylcarbamoylamino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251287
tert-butyl 3-[[[3-(2,6-dimethoxyphenyl)-1-fluorosulfanylpyrrolo[2,3-b]pyridin-6-yl]carbamoylamino]methyl]-3-fluoroazetidine-1-carboxylate
CID 163251501
[3-(2,6-dimethoxyphenyl)-6-[(2-fluorocyclopropanecarbonyl)amino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;methanol;molecular hydrogen
CID 163250781
[3-(4-cyclobutyloxy-2-methoxy-3-pyridinyl)-6-formamidopyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite;cyclopropylmethanol
CID 163251994
1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 38231768
1-[2-(aziridin-1-yl)ethyl]-3-naphthalen-1-ylurea
CID 598105
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[(4-methoxyphenyl)methyl]urea
CID 38276458
1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 142682089
1-(2,3-dimethylphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea
CID 22430377
1-(4-amino-3-methoxyphenyl)-3-(2-pyrrolidin-1-ylethyl)urea
CID 89176278
1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-3-(2-methoxyphenyl)urea
CID 51952440
N-[3-methoxy-2-(2-piperidin-1-ylethylcarbamoyl)phenyl]naphthalene-1-carboxamide
CID 11647671

Frequently Asked Questions

What is the IUPAC name of [3-(4,6-dimethoxy-2-methylpyrimidin-5-yl)-6-[2-(4-ethylpiperazin-1-yl)ethylcarbamoylamino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
The IUPAC name of [3-(4,6-dimethoxy-2-methylpyrimidin-5-yl)-6-[2-(4-ethylpiperazin-1-yl)ethylcarbamoylamino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite (CID 163252089) is [3-(4,6-dimethoxy-2-methylpyrimidin-5-yl)-6-[2-(4-ethylpiperazin-1-yl)ethylcarbamoylamino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite.
What is the SMILES notation for [3-(4,6-dimethoxy-2-methylpyrimidin-5-yl)-6-[2-(4-ethylpiperazin-1-yl)ethylcarbamoylamino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
The canonical SMILES for [3-(4,6-dimethoxy-2-methylpyrimidin-5-yl)-6-[2-(4-ethylpiperazin-1-yl)ethylcarbamoylamino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite is CCN1CCN(CCNC(=O)Nc2ccc3c(-c4c(OC)nc(C)nc4OC)cn(SF)c3n2)CC1.
What is the InChIKey of [3-(4,6-dimethoxy-2-methylpyrimidin-5-yl)-6-[2-(4-ethylpiperazin-1-yl)ethylcarbamoylamino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
The InChIKey is NASOZFOVIZGIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN8O3S/c1-5-30-10-12-31(13-11-30)9-8-25-23(33)29-18-7-6-16-17(14-32(36-24)20(16)28-18)19-21(34-3)26-15(2)27-22(19)35-4/h6-7,14H,5,8-13H2,1-4H3,(H2,25,28,29,33).
What are the key properties of [3-(4,6-dimethoxy-2-methylpyrimidin-5-yl)-6-[2-(4-ethylpiperazin-1-yl)ethylcarbamoylamino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite?
[3-(4,6-dimethoxy-2-methylpyrimidin-5-yl)-6-[2-(4-ethylpiperazin-1-yl)ethylcarbamoylamino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite has a molecular weight of 518.62 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,6-dimethoxy-2-methylpyrimidin-5-yl)-6-[2-(4-ethylpiperazin-1-yl)ethylcarbamoylamino]pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite is sourced from PubChem (CID 163252089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).