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

C18H21FN4OS — CID 137120042

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESCc1ccc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c[nH]c(O)c23)s1
InChIInChI=1S/C18H21FN4OS/c1-9-6-7-13(25-9)16-14-10(8-21-18(14)24)15(19)17(23-16)22-12-5-3-2-4-11(12)20/h6-8,11-12,21-22,24H,2-5,20H2,1H3/t11-,12+/m0/s1
InChIKeyYGMAULQQSDBSDC-NWDGAFQWSA-N
MW360.46 g/mol
LogP4.13
Rot. Bonds3

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

6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol (PubChem CID 137120042) has the molecular formula C18H21FN4OS and a molecular weight of 360.46 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
PubChem CID137120042
Molecular FormulaC18H21FN4OS
Molecular Weight360.46 g/mol
Exact Mass360.14
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESCc1ccc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c[nH]c(O)c23)s1
InChIInChI=1S/C18H21FN4OS/c1-9-6-7-13(25-9)16-14-10(8-21-18(14)24)15(19)17(23-16)22-12-5-3-2-4-11(12)20/h6-8,11-12,21-22,24H,2-5,20H2,1H3/t11-,12+/m0/s1
InChIKeyYGMAULQQSDBSDC-NWDGAFQWSA-N
XLogP4.13
TPSA86.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-difluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol
CID 90221041
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
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
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-fluoro-3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137036653
(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-[[(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-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-ethylpyrazol-4-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137061235

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol (CID 137120042) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol is Cc1ccc(-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-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The InChIKey is YGMAULQQSDBSDC-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H21FN4OS/c1-9-6-7-13(25-9)16-14-10(8-21-18(14)24)15(19)17(23-16)22-12-5-3-2-4-11(12)20/h6-8,11-12,21-22,24H,2-5,20H2,1H3/t11-,12+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol has a molecular weight of 360.46 g/mol, XLogP of 4.13, 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]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 137120042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).