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

C20H24FN5O — CID 137030976

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c[nH]c(O)c23)c1
InChIInChI=1S/C20H24FN5O/c1-11-5-4-6-12(9-11)24-18-16-13(10-23-20(16)27)17(21)19(26-18)25-15-8-3-2-7-14(15)22/h4-6,9-10,14-15,23,25,27H,2-3,7-8,22H2,1H3,(H,24,26)/t14-,15+/m0/s1
InChIKeyOXFMJDJSXLFPPS-LSDHHAIUSA-N
MW369.44 g/mol
LogP4.14
Rot. Bonds4

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

6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol (PubChem CID 137030976) has the molecular formula C20H24FN5O and a molecular weight of 369.44 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
PubChem CID137030976
Molecular FormulaC20H24FN5O
Molecular Weight369.44 g/mol
Exact Mass369.20
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c[nH]c(O)c23)c1
InChIInChI=1S/C20H24FN5O/c1-11-5-4-6-12(9-11)24-18-16-13(10-23-20(16)27)17(21)19(26-18)25-15-8-3-2-7-14(15)22/h4-6,9-10,14-15,23,25,27H,2-3,7-8,22H2,1H3,(H,24,26)/t14-,15+/m0/s1
InChIKeyOXFMJDJSXLFPPS-LSDHHAIUSA-N
XLogP4.14
TPSA98.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[[2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]amino]phenol
CID 71728829
3-[[2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]amino]phenol
CID 71448628
5-fluoro-N4-(3-hydroxyphenyl)-N2-[(1H)-indol-5-yl]-2,4-pyrimidinediamine
CID 22060277
5-fluoro-N4-(3-hydroxyphenyl)-N2-[2-(indol-3-yl)ethyl]-2,4-pyrimidinediamine
CID 22060352
5-fluoro-N2-(3-hydroxyphenyl)-N4-[(1H)-indol-5-yl]-2,4-pyrimidinediamine
CID 22060363
3-[[6-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethylamino]pyrimidin-4-yl]amino]phenol
CID 57551153
4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenol
CID 59823222
3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenol
CID 59823376
3-[[2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenol
CID 90468392
7-[[2-[(3-Hydroxy-2-methylisoindol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methylisoindol-1-ol
CID 123376987
3-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]iminomethyl]-4-methyl-1H-indol-2-ol
CID 135605022
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-5-fluoro-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol
CID 135985472

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol (CID 137030976) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol is Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c[nH]c(O)c23)c1.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The InChIKey is OXFMJDJSXLFPPS-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H24FN5O/c1-11-5-4-6-12(9-11)24-18-16-13(10-23-20(16)27)17(21)19(26-18)25-15-8-3-2-7-14(15)22/h4-6,9-10,14-15,23,25,27H,2-3,7-8,22H2,1H3,(H,24,26)/t14-,15+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol has a molecular weight of 369.44 g/mol, XLogP of 4.14, 4 rotatable bonds, 5 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-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 137030976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).