6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol

C17H20FN5OS — CID 137127087

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESCc1ncc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c[nH]c(O)c23)s1
InChIInChI=1S/C17H20FN5OS/c1-8-20-7-12(25-8)15-13-9(6-21-17(13)24)14(18)16(23-15)22-11-5-3-2-4-10(11)19/h6-7,10-11,21-22,24H,2-5,19H2,1H3/t10-,11+/m0/s1
InChIKeyPQNLYNWICTVAMP-WDEREUQCSA-N
MW361.45 g/mol
LogP3.52
Rot. Bonds3

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol

6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol (PubChem CID 137127087) has the molecular formula C17H20FN5OS and a molecular weight of 361.45 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
PubChem CID137127087
Molecular FormulaC17H20FN5OS
Molecular Weight361.45 g/mol
Exact Mass361.14
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESCc1ncc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c[nH]c(O)c23)s1
InChIInChI=1S/C17H20FN5OS/c1-8-20-7-12(25-8)15-13-9(6-21-17(13)24)14(18)16(23-15)22-11-5-3-2-4-10(11)19/h6-7,10-11,21-22,24H,2-5,19H2,1H3/t10-,11+/m0/s1
InChIKeyPQNLYNWICTVAMP-WDEREUQCSA-N
XLogP3.52
TPSA99.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol with MolForge

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Related Compounds

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
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137032137
(2R)-2-[[7-fluoro-3-hydroxy-4-(1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
CID 137037299
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137043153
(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-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-ethylpyrazol-4-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137061235
6-[[(2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137061269
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]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol (CID 137127087) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol is Cc1ncc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c[nH]c(O)c23)s1.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The InChIKey is PQNLYNWICTVAMP-WDEREUQCSA-N. The full InChI is InChI=1S/C17H20FN5OS/c1-8-20-7-12(25-8)15-13-9(6-21-17(13)24)14(18)16(23-15)22-11-5-3-2-4-10(11)19/h6-7,10-11,21-22,24H,2-5,19H2,1H3/t10-,11+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol has a molecular weight of 361.45 g/mol, XLogP of 3.52, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 137127087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).