6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol

C17H19FN4O2S — CID 137085470

IUPAC6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESCc1ccc(-c2nc(N[C@@H]3CCOC[C@@H]3N)c(F)c3c[nH]c(O)c23)s1
InChIInChI=1S/C17H19FN4O2S/c1-8-2-3-12(25-8)15-13-9(6-20-17(13)23)14(18)16(22-15)21-11-4-5-24-7-10(11)19/h2-3,6,10-11,20-21,23H,4-5,7,19H2,1H3/t10-,11+/m0/s1
InChIKeyHKQNGVYITBYOIB-WDEREUQCSA-N
MW362.43 g/mol
LogP2.97
Rot. Bonds3

About 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol

6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol (PubChem CID 137085470) has the molecular formula C17H19FN4O2S and a molecular weight of 362.43 g/mol. Its IUPAC name is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

Compound Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
PubChem CID137085470
Molecular FormulaC17H19FN4O2S
Molecular Weight362.43 g/mol
Exact Mass362.12
IUPAC Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESCc1ccc(-c2nc(N[C@@H]3CCOC[C@@H]3N)c(F)c3c[nH]c(O)c23)s1
InChIInChI=1S/C17H19FN4O2S/c1-8-2-3-12(25-8)15-13-9(6-20-17(13)23)14(18)16(22-15)21-11-4-5-24-7-10(11)19/h2-3,6,10-11,20-21,23H,4-5,7,19H2,1H3/t10-,11+/m0/s1
InChIKeyHKQNGVYITBYOIB-WDEREUQCSA-N
XLogP2.97
TPSA96.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol with MolForge

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Related Compounds

2-fluoro-6-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 90226162
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-fluoro-1-benzothiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 136598419
(2R)-2-[(7-fluoro-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide
CID 137029979
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137030211
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137032137
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137043153
7-[4-fluoro-3-[6-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-6-ol
CID 137043777
(2R)-2-[[7-fluoro-3-hydroxy-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
CID 137045347
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137059270
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methyl-1,2-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137061222
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137071449
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137092636

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol (CID 137085470) is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-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-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The canonical SMILES for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol is Cc1ccc(-c2nc(N[C@@H]3CCOC[C@@H]3N)c(F)c3c[nH]c(O)c23)s1.
What is the InChIKey of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol?
The InChIKey is HKQNGVYITBYOIB-WDEREUQCSA-N. The full InChI is InChI=1S/C17H19FN4O2S/c1-8-2-3-12(25-8)15-13-9(6-20-17(13)23)14(18)16(22-15)21-11-4-5-24-7-10(11)19/h2-3,6,10-11,20-21,23H,4-5,7,19H2,1H3/t10-,11+/m0/s1.
What are the key properties of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol?
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol has a molecular weight of 362.43 g/mol, XLogP of 2.97, 3 rotatable bonds, 4 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-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 137085470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).