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

C18H24FN5O2 — CID 123834719

IUPAC6-[(2-amino-3-methoxypropyl)amino]-7-fluoro-4-(3-methylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol
SMILESCOCC(N)CNc1nc(Nc2cccc(C)c2)c2c(c1F)CNC2O
InChIInChI=1S/C18H24FN5O2/c1-10-4-3-5-12(6-10)23-16-14-13(8-22-18(14)25)15(19)17(24-16)21-7-11(20)9-26-2/h3-6,11,18,22,25H,7-9,20H2,1-2H3,(H2,21,23,24)
InChIKeyNRJLBZBSICTTCE-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.75
Rot. Bonds7

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

6-[(2-amino-3-methoxypropyl)amino]-7-fluoro-4-(3-methylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol (PubChem CID 123834719) has the molecular formula C18H24FN5O2 and a molecular weight of 361.42 g/mol. Its IUPAC name is 6-[(2-amino-3-methoxypropyl)amino]-7-fluoro-4-(3-methylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

Compound Name6-[(2-amino-3-methoxypropyl)amino]-7-fluoro-4-(3-methylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol
PubChem CID123834719
Molecular FormulaC18H24FN5O2
Molecular Weight361.42 g/mol
Exact Mass361.19
IUPAC Name6-[(2-amino-3-methoxypropyl)amino]-7-fluoro-4-(3-methylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol
SMILESCOCC(N)CNc1nc(Nc2cccc(C)c2)c2c(c1F)CNC2O
InChIInChI=1S/C18H24FN5O2/c1-10-4-3-5-12(6-10)23-16-14-13(8-22-18(14)25)15(19)17(24-16)21-7-11(20)9-26-2/h3-6,11,18,22,25H,7-9,20H2,1-2H3,(H2,21,23,24)
InChIKeyNRJLBZBSICTTCE-UHFFFAOYSA-N
XLogP1.75
TPSA104.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2-((4-Fluoro-2-methylphenylamino)methyl)-6-morpholinopyridin-4-yl)methanol
CID 44592216
6-[(2-aminocyclohexyl)amino]-7-fluoro-4-[2-(4-fluorophenyl)ethenyl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol
CID 123764003
amino-[6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(4-pyrrolidin-1-ylanilino)-3-pyridinyl]methanol
CID 129192290
6-[[(2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-(3-methylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol
CID 134532797
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137059270
6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137093557
6-[[(2R)-2-amino-3-ethoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137128302
1-[3-[[7-fluoro-3-hydroxy-4-[4-(4-methylpiperazin-1-yl)anilino]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 154991917
1-[(3S)-3-[[7-fluoro-3-hydroxy-4-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]azepan-1-yl]prop-2-en-1-one
CID 154991959
4-[4-[2-amino-1-(ethylamino)-1-hydroxypropan-2-yl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 164989990
1-[(2S,5R)-5-[[7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-3-hydroxy-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 166764536
2-[(2-hydroxycyclohexyl)amino]-4-(3-methylanilino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 123248965

Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-3-methoxypropyl)amino]-7-fluoro-4-(3-methylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol?
The IUPAC name of 6-[(2-amino-3-methoxypropyl)amino]-7-fluoro-4-(3-methylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol (CID 123834719) is 6-[(2-amino-3-methoxypropyl)amino]-7-fluoro-4-(3-methylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol.
What is the SMILES notation for 6-[(2-amino-3-methoxypropyl)amino]-7-fluoro-4-(3-methylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol?
The canonical SMILES for 6-[(2-amino-3-methoxypropyl)amino]-7-fluoro-4-(3-methylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol is COCC(N)CNc1nc(Nc2cccc(C)c2)c2c(c1F)CNC2O.
What is the InChIKey of 6-[(2-amino-3-methoxypropyl)amino]-7-fluoro-4-(3-methylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol?
The InChIKey is NRJLBZBSICTTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O2/c1-10-4-3-5-12(6-10)23-16-14-13(8-22-18(14)25)15(19)17(24-16)21-7-11(20)9-26-2/h3-6,11,18,22,25H,7-9,20H2,1-2H3,(H2,21,23,24).
What are the key properties of 6-[(2-amino-3-methoxypropyl)amino]-7-fluoro-4-(3-methylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol?
6-[(2-amino-3-methoxypropyl)amino]-7-fluoro-4-(3-methylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol has a molecular weight of 361.42 g/mol, XLogP of 1.75, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-3-methoxypropyl)amino]-7-fluoro-4-(3-methylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 123834719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).