2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol

C20H21N5OS — CID 137072203

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol
SMILESN[C@H]1CCCC[C@H]1Nc1nc(-c2csc3ccccc23)c2c(O)[nH]cc2n1
InChIInChI=1S/C20H21N5OS/c21-13-6-2-3-7-14(13)23-20-24-15-9-22-19(26)17(15)18(25-20)12-10-27-16-8-4-1-5-11(12)16/h1,4-5,8-10,13-14,22,26H,2-3,6-7,21H2,(H,23,24)/t13-,14+/m0/s1
InChIKeyJBWMMTQHVGRNLG-UONOGXRCSA-N
MW379.49 g/mol
LogP4.23
Rot. Bonds3

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol (PubChem CID 137072203) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol
PubChem CID137072203
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol
SMILESN[C@H]1CCCC[C@H]1Nc1nc(-c2csc3ccccc23)c2c(O)[nH]cc2n1
InChIInChI=1S/C20H21N5OS/c21-13-6-2-3-7-14(13)23-20-24-15-9-22-19(26)17(15)18(25-20)12-10-27-16-8-4-1-5-11(12)16/h1,4-5,8-10,13-14,22,26H,2-3,6-7,21H2,(H,23,24)/t13-,14+/m0/s1
InChIKeyJBWMMTQHVGRNLG-UONOGXRCSA-N
XLogP4.23
TPSA99.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol with MolForge

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Related Compounds

Lhd-221
CID 46199207
1-{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methyl}-3-[2-(thiophen-2-yl)ethyl]urea
CID 23646855
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide
CID 172448177
2-[2-[5-Fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]phenol
CID 25126180
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
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137030211
7-[4-fluoro-3-[6-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-6-ol
CID 137043777
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-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137092636
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137099570
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137120042
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137121640

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol (CID 137072203) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol is N[C@H]1CCCC[C@H]1Nc1nc(-c2csc3ccccc23)c2c(O)[nH]cc2n1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The InChIKey is JBWMMTQHVGRNLG-UONOGXRCSA-N. The full InChI is InChI=1S/C20H21N5OS/c21-13-6-2-3-7-14(13)23-20-24-15-9-22-19(26)17(15)18(25-20)12-10-27-16-8-4-1-5-11(12)16/h1,4-5,8-10,13-14,22,26H,2-3,6-7,21H2,(H,23,24)/t13-,14+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol has a molecular weight of 379.49 g/mol, XLogP of 4.23, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol is sourced from PubChem (CID 137072203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).