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

C18H22FN5O2 — CID 137093557

IUPAC6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESCOC[C@H](N)CNc1nc(Nc2cccc(C)c2)c2c(O)[nH]cc2c1F
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/h3-6,8,11,21-22,25H,7,9,20H2,1-2H3,(H,23,24)/t11-/m1/s1
InChIKeyKASLSLGYYDAFIU-LLVKDONJSA-N
MW359.41 g/mol
LogP2.85
Rot. Bonds7

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

6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol (PubChem CID 137093557) 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)-2H-pyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

Compound Name6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
PubChem CID137093557
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Name6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESCOC[C@H](N)CNc1nc(Nc2cccc(C)c2)c2c(O)[nH]cc2c1F
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/h3-6,8,11,21-22,25H,7,9,20H2,1-2H3,(H,23,24)/t11-/m1/s1
InChIKeyKASLSLGYYDAFIU-LLVKDONJSA-N
XLogP2.85
TPSA108.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(3-amino-2-fluorophenyl)-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanol
CID 68306518
6-[(2-amino-3-methoxypropyl)amino]-7-fluoro-4-(3-methylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol
CID 123834719
5-[[2-fluoro-5-[(6-hydroxy-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylideneamino]phenyl]methyl-propan-2-ylamino]pentanoic acid
CID 136124790
2-(4-Tert-butylphenyl)-4-[(4-fluorophenyl)methylamino]pyrrolo[3,4-c]pyridin-3-ol
CID 136650084
2-[(1-aminocyclohexyl)methylamino]-4-[4-[1-(methylamino)prop-1-enyl]-3-(trifluoromethyl)anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 136968210
2-(2,6-difluorophenyl)-4-(4-ethylanilino)-6H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 137019000
2-(2,6-difluorophenyl)-4-[(5-fluoro-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137023164
4-(4-butan-2-ylanilino)-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 137028581
4-[[5-[tert-butyl(methyl)amino]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137028808
2-(2,6-difluorophenyl)-4-[(6-morpholin-4-yl-3-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137030175
4-[[5-[(tert-butylamino)-hydroxymethyl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137030187
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137030976

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The IUPAC name of 6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol (CID 137093557) is 6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol.
What is the SMILES notation for 6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The canonical SMILES for 6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol is COC[C@H](N)CNc1nc(Nc2cccc(C)c2)c2c(O)[nH]cc2c1F.
What is the InChIKey of 6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The InChIKey is KASLSLGYYDAFIU-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/h3-6,8,11,21-22,25H,7,9,20H2,1-2H3,(H,23,24)/t11-/m1/s1.
What are the key properties of 6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol?
6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol has a molecular weight of 359.41 g/mol, XLogP of 2.85, 7 rotatable bonds, 5 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)-2H-pyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 137093557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).