6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol

C21H21FN4OS — CID 137099570

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESN[C@H]1CCCC[C@H]1Nc1nc(-c2csc3ccccc23)c2c(O)[nH]cc2c1F
InChIInChI=1S/C21H21FN4OS/c22-18-12-9-24-21(27)17(12)19(13-10-28-16-8-4-1-5-11(13)16)26-20(18)25-15-7-3-2-6-14(15)23/h1,4-5,8-10,14-15,24-25,27H,2-3,6-7,23H2/t14-,15+/m0/s1
InChIKeyCLWOKNRGFNCSRY-LSDHHAIUSA-N
MW396.49 g/mol
LogP4.97
Rot. Bonds3

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol

6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol (PubChem CID 137099570) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol
PubChem CID137099570
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESN[C@H]1CCCC[C@H]1Nc1nc(-c2csc3ccccc23)c2c(O)[nH]cc2c1F
InChIInChI=1S/C21H21FN4OS/c22-18-12-9-24-21(27)17(12)19(13-10-28-16-8-4-1-5-11(13)16)26-20(18)25-15-7-3-2-6-14(15)23/h1,4-5,8-10,14-15,24-25,27H,2-3,6-7,23H2/t14-,15+/m0/s1
InChIKeyCLWOKNRGFNCSRY-LSDHHAIUSA-N
XLogP4.97
TPSA86.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol with MolForge

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Launch Full Analysis

Related Compounds

N4-(benzothiophen-3-ylmethyl)-5-fluoro-N2-(3-hydroxyphenyl)-2,4-pyrimidinediamine
CID 22060496
N2-(benzothiophen-3-ylmethyl)-5-fluoro-N4-(3-hydroxyphenyl)-2,4-pyrimidinediamine
CID 22060713
2-fluoro-6-[(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol
CID 89897171
2-fluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol
CID 90226124
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-fluoro-1-benzothiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 136598419
(2R)-2-[(7-fluoro-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide
CID 137029979
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137030211
(2R)-2-[[7-fluoro-3-hydroxy-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
CID 137045347
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methyl-1,2-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137061222
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137071449
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137085470
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137092636

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol (CID 137099570) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol is N[C@H]1CCCC[C@H]1Nc1nc(-c2csc3ccccc23)c2c(O)[nH]cc2c1F.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol?
The InChIKey is CLWOKNRGFNCSRY-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H21FN4OS/c22-18-12-9-24-21(27)17(12)19(13-10-28-16-8-4-1-5-11(13)16)26-20(18)25-15-7-3-2-6-14(15)23/h1,4-5,8-10,14-15,24-25,27H,2-3,6-7,23H2/t14-,15+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol has a molecular weight of 396.49 g/mol, XLogP of 4.97, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 137099570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).