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

C19H22FN5O2 — CID 137059270

IUPAC6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESCc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)c(F)c3c[nH]c(O)c23)c1
InChIInChI=1S/C19H22FN5O2/c1-10-3-2-4-11(7-10)23-17-15-12(8-22-19(15)26)16(20)18(25-17)24-14-5-6-27-9-13(14)21/h2-4,7-8,13-14,22,24,26H,5-6,9,21H2,1H3,(H,23,25)/t13-,14+/m0/s1
InChIKeyDFXNYVLWHWYBHW-UONOGXRCSA-N
MW371.42 g/mol
LogP2.99
Rot. Bonds4

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

6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol (PubChem CID 137059270) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

Compound Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
PubChem CID137059270
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESCc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)c(F)c3c[nH]c(O)c23)c1
InChIInChI=1S/C19H22FN5O2/c1-10-3-2-4-11(7-10)23-17-15-12(8-22-19(15)26)16(20)18(25-17)24-14-5-6-27-9-13(14)21/h2-4,7-8,13-14,22,24,26H,5-6,9,21H2,1H3,(H,23,25)/t13-,14+/m0/s1
InChIKeyDFXNYVLWHWYBHW-UONOGXRCSA-N
XLogP2.99
TPSA108.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-Fluoro-5-[[1-methyl-7-(1-morpholin-4-ylethenyl)pyrrolo[3,2-c]pyridin-4-yl]amino]phenol
CID 89229974
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-(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-[[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
3-fluoro-2-[5-hydroxy-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 137031083
2-(2,6-difluorophenyl)-5-hydroxy-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridine-3-carbonitrile
CID 137031950

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol (CID 137059270) is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol.
What is the SMILES notation for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The canonical SMILES for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol is Cc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)c(F)c3c[nH]c(O)c23)c1.
What is the InChIKey of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The InChIKey is DFXNYVLWHWYBHW-UONOGXRCSA-N. The full InChI is InChI=1S/C19H22FN5O2/c1-10-3-2-4-11(7-10)23-17-15-12(8-22-19(15)26)16(20)18(25-17)24-14-5-6-27-9-13(14)21/h2-4,7-8,13-14,22,24,26H,5-6,9,21H2,1H3,(H,23,25)/t13-,14+/m0/s1.
What are the key properties of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol?
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol has a molecular weight of 371.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 137059270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).