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

C20H24FN5O — CID 137036653

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-fluoro-3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESCc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)cc3c[nH]c(O)c23)ccc1F
InChIInChI=1S/C20H24FN5O/c1-11-8-13(6-7-14(11)21)24-19-18-12(10-23-20(18)27)9-17(26-19)25-16-5-3-2-4-15(16)22/h6-10,15-16,23,25,27H,2-5,22H2,1H3,(H,24,26)/t15-,16+/m0/s1
InChIKeyRQBWUNDXSQTFHK-JKSUJKDBSA-N
MW369.44 g/mol
LogP4.14
Rot. Bonds4

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

6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-fluoro-3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol (PubChem CID 137036653) has the molecular formula C20H24FN5O and a molecular weight of 369.44 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-fluoro-3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-fluoro-3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
PubChem CID137036653
Molecular FormulaC20H24FN5O
Molecular Weight369.44 g/mol
Exact Mass369.20
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-fluoro-3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESCc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)cc3c[nH]c(O)c23)ccc1F
InChIInChI=1S/C20H24FN5O/c1-11-8-13(6-7-14(11)21)24-19-18-12(10-23-20(18)27)9-17(26-19)25-16-5-3-2-4-15(16)22/h6-10,15-16,23,25,27H,2-5,22H2,1H3,(H,24,26)/t15-,16+/m0/s1
InChIKeyRQBWUNDXSQTFHK-JKSUJKDBSA-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

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Related Compounds

6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-fluoro-3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 53252273
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylimidazol-1-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137131592
trans-(1R,2R)-2-(4-fluoro-3-methylanilino)cyclohexan-1-ol
CID 102731211
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(4-chloroanilino)-5-fluoropyridine-3-carboxamide
CID 69285084
6-[[(1R)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide
CID 163538424
6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide
CID 56599745
1-[6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-chloroanilino)-5-fluoro-3-pyridinyl]ethanone
CID 134285459
6-[(2-aminocyclohexyl)amino]-2-[(7-oxo-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)amino]pyridine-3-carboxamide
CID 129192413
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-fluoroanilino)-1,2,4-triazine-6-carboxamide
CID 118097531
7-[(2-aminocyclohexyl)amino]-5-[(7-methyl-1H-indol-4-yl)amino]-3H-pyrido[3,4-d]pyridazin-4-one
CID 123884979
1-N-(3,4-difluorophenyl)cyclopentane-1,2-diamine
CID 102571502
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-amino-4-methylanilino)-1,2,4-triazine-6-carboxamide
CID 123215220

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-fluoro-3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-fluoro-3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol (CID 137036653) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-fluoro-3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-fluoro-3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-fluoro-3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol is Cc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)cc3c[nH]c(O)c23)ccc1F.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-fluoro-3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The InChIKey is RQBWUNDXSQTFHK-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H24FN5O/c1-11-8-13(6-7-14(11)21)24-19-18-12(10-23-20(18)27)9-17(26-19)25-16-5-3-2-4-15(16)22/h6-10,15-16,23,25,27H,2-5,22H2,1H3,(H,24,26)/t15-,16+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-fluoro-3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-fluoro-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]-4-(4-fluoro-3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 137036653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).