6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C18H22FN5O2 — CID 53250676

IUPAC6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCOC[C@H](N)CNc1nc(Nc2cccc(C)c2)c2c(c1F)CNC2=O
InChIInChI=1S/C18H22FN5O2/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/h3-6,11H,7-9,20H2,1-2H3,(H,22,25)(H2,21,23,24)/t11-/m1/s1
InChIKeyDZSPBFLSHHMSRH-LLVKDONJSA-N
MW359.41 g/mol
LogP1.90
Rot. Bonds7

About 6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 53250676) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is 6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID53250676
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Name6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESCOC[C@H](N)CNc1nc(Nc2cccc(C)c2)c2c(c1F)CNC2=O
InChIInChI=1S/C18H22FN5O2/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/h3-6,11H,7-9,20H2,1-2H3,(H,22,25)(H2,21,23,24)/t11-/m1/s1
InChIKeyDZSPBFLSHHMSRH-LLVKDONJSA-N
XLogP1.90
TPSA101.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-((1R,2S)-2-Aminocyclohexylamino)-4-(m-tolylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one
CID 53251797
6-((1R,2S)-2-Aminocyclohexylamino)-7-chloro-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53250672
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile
CID 53250673
6-((1R,2S)-2-Aminocyclohexylamino)-7-fluoro-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53252274
2-[4-(tert-butylcarbamoyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 137349435
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 145981275
6-[(2-Aminocyclohexyl)amino]-2-(3-methylanilino)pyridine-3-carboxamide
CID 9949798
6-((1R,2S)-2-aminocyclohexylamino)-2-(m-tolylamino)nicotinamide
CID 44565885
6-((1R,2S)-2-Aminocyclohexylamino)-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53251953
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-methyl-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 58317600
6-((R)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(morpholine-4-carbonyl)-phenylamino]-nicotinamide
CID 118038598
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(morpholine-4-carbonyl)-phenylamino]-nicotinamide
CID 118043313

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 53250676) is 6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is COC[C@H](N)CNc1nc(Nc2cccc(C)c2)c2c(c1F)CNC2=O.
What is the InChIKey of 6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is DZSPBFLSHHMSRH-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22FN5O2/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/h3-6,11H,7-9,20H2,1-2H3,(H,22,25)(H2,21,23,24)/t11-/m1/s1.
What are the key properties of 6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 359.41 g/mol, XLogP of 1.90, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 53250676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).