[5-fluoro-3-[4-[(4-hydroxycyclohexyl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

C19H17FIN5OS2 — CID 145401926

IUPAC[5-fluoro-3-[4-[(4-hydroxycyclohexyl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESOC1CCC(Nc2nc(-c3cn(SI)c4ncc(F)cc34)nc3sccc23)CC1
InChIInChI=1S/C19H17FIN5OS2/c20-10-7-14-15(9-26(29-21)18(14)22-8-10)17-24-16(13-5-6-28-19(13)25-17)23-11-1-3-12(27)4-2-11/h5-9,11-12,27H,1-4H2,(H,23,24,25)
InChIKeyHQLGDPBOAKRPTN-UHFFFAOYSA-N
MW541.42 g/mol
LogP5.41
Rot. Bonds4

About [5-fluoro-3-[4-[(4-hydroxycyclohexyl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

[5-fluoro-3-[4-[(4-hydroxycyclohexyl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (PubChem CID 145401926) has the molecular formula C19H17FIN5OS2 and a molecular weight of 541.42 g/mol. Its IUPAC name is [5-fluoro-3-[4-[(4-hydroxycyclohexyl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[5-fluoro-3-[4-[(4-hydroxycyclohexyl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
PubChem CID145401926
Molecular FormulaC19H17FIN5OS2
Molecular Weight541.42 g/mol
Exact Mass540.99
IUPAC Name[5-fluoro-3-[4-[(4-hydroxycyclohexyl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESOC1CCC(Nc2nc(-c3cn(SI)c4ncc(F)cc34)nc3sccc23)CC1
InChIInChI=1S/C19H17FIN5OS2/c20-10-7-14-15(9-26(29-21)18(14)22-8-10)17-24-16(13-5-6-28-19(13)25-17)23-11-1-3-12(27)4-2-11/h5-9,11-12,27H,1-4H2,(H,23,24,25)
InChIKeyHQLGDPBOAKRPTN-UHFFFAOYSA-N
XLogP5.41
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.42
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-fluoro-3-[4-[(4-hydroxycyclohexyl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite with MolForge

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Related Compounds

2-[(5-Phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 17432472
4-[(6-Methyl-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
CID 17469469
2-[[1-(5-Phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]cyclohexan-1-ol
CID 2796118
(2R)-2-[[2-amino-5-[1-(3-fluoro-4-pyridinyl)ethylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
CID 58248090
2-[5-(4-Fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]ethanol
CID 67381980
4-[4-[(1-Benzylpiperidin-4-yl)amino]thieno[2,3-d]pyrimidin-6-yl]-3,3-difluorobutan-1-ol
CID 86296502
(2R)-2-[[2-amino-5-[2-(3-fluoro-4-pyridinyl)ethylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
CID 88546762
(3S,4S)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol
CID 90405631
1-Benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol
CID 90405633
trans-1-Benzyl-4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-3-ol
CID 90405634
4-[[4-[(3,3-Difluoroazetidin-1-yl)methyl]-6-(thieno[2,3-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 91556660
[3-[[5-(1,3-Benzothiazol-2-yl)-2-[(3-fluoro-4-pyridinyl)amino]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 137448049

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-3-[4-[(4-hydroxycyclohexyl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The IUPAC name of [5-fluoro-3-[4-[(4-hydroxycyclohexyl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (CID 145401926) is [5-fluoro-3-[4-[(4-hydroxycyclohexyl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.
What is the SMILES notation for [5-fluoro-3-[4-[(4-hydroxycyclohexyl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The canonical SMILES for [5-fluoro-3-[4-[(4-hydroxycyclohexyl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is OC1CCC(Nc2nc(-c3cn(SI)c4ncc(F)cc34)nc3sccc23)CC1.
What is the InChIKey of [5-fluoro-3-[4-[(4-hydroxycyclohexyl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The InChIKey is HQLGDPBOAKRPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FIN5OS2/c20-10-7-14-15(9-26(29-21)18(14)22-8-10)17-24-16(13-5-6-28-19(13)25-17)23-11-1-3-12(27)4-2-11/h5-9,11-12,27H,1-4H2,(H,23,24,25).
What are the key properties of [5-fluoro-3-[4-[(4-hydroxycyclohexyl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
[5-fluoro-3-[4-[(4-hydroxycyclohexyl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite has a molecular weight of 541.42 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-3-[4-[(4-hydroxycyclohexyl)amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 145401926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).