[4-amino-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidin-2-yl]methanol

C22H26N4O2 — CID 170022338

IUPAC[4-amino-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidin-2-yl]methanol
SMILESCc1c[nH]c2ncc(-c3cc4c(c(N5CC(N)CC5CO)c3)COCC4)cc12
InChIInChI=1S/C22H26N4O2/c1-13-8-24-22-19(13)5-16(9-25-22)15-4-14-2-3-28-12-20(14)21(6-15)26-10-17(23)7-18(26)11-27/h4-6,8-9,17-18,27H,2-3,7,10-12,23H2,1H3,(H,24,25)
InChIKeyLWQVZEKWQLKALP-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.51
Rot. Bonds3

About [4-amino-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidin-2-yl]methanol

[4-amino-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidin-2-yl]methanol (PubChem CID 170022338) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is [4-amino-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[4-amino-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidin-2-yl]methanol
PubChem CID170022338
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name[4-amino-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidin-2-yl]methanol
SMILESCc1c[nH]c2ncc(-c3cc4c(c(N5CC(N)CC5CO)c3)COCC4)cc12
InChIInChI=1S/C22H26N4O2/c1-13-8-24-22-19(13)5-16(9-25-22)15-4-14-2-3-28-12-20(14)21(6-15)26-10-17(23)7-18(26)11-27/h4-6,8-9,17-18,27H,2-3,7,10-12,23H2,1H3,(H,24,25)
InChIKeyLWQVZEKWQLKALP-UHFFFAOYSA-N
XLogP2.51
TPSA87.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [4-amino-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidin-2-yl]methanol with MolForge

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Related Compounds

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{4-[2,6-Bis-((R)-3-methyl-morpholin-4-yl)-9H-purin-8-yl]-1H-indol-6-yl}-methanol
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[4-[4-(3,5-dimethyltriazol-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-1H-indol-6-yl]methanol
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[4-[4-(3,5-dimethyltriazol-4-yl)-6-(3-methylmorpholin-4-yl)-2-pyridinyl]-1H-indol-6-yl]methanol
CID 165437036
[4-[4-(2,4-dimethyl-2H-pyrrol-3-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-1H-indol-6-yl]methanol
CID 165437038
[4-[4-(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-1H-indol-6-yl]methanol
CID 165437041
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CID 68750794
[6-(3,6-dihydro-2H-pyran-4-yl)-8-(1H-imidazol-2-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridin-2-yl]methanol
CID 132250531
[6-(3,6-dihydro-2H-pyran-4-yl)-8-(1H-imidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridin-2-yl]methanol
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Atr-IN-6
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(3R)-N-[2-ethyl-4-fluoro-3-[methoxy-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 163637465
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CID 170016949

Frequently Asked Questions

What is the IUPAC name of [4-amino-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [4-amino-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidin-2-yl]methanol (CID 170022338) is [4-amino-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [4-amino-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [4-amino-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidin-2-yl]methanol is Cc1c[nH]c2ncc(-c3cc4c(c(N5CC(N)CC5CO)c3)COCC4)cc12.
What is the InChIKey of [4-amino-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidin-2-yl]methanol?
The InChIKey is LWQVZEKWQLKALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-13-8-24-22-19(13)5-16(9-25-22)15-4-14-2-3-28-12-20(14)21(6-15)26-10-17(23)7-18(26)11-27/h4-6,8-9,17-18,27H,2-3,7,10-12,23H2,1H3,(H,24,25).
What are the key properties of [4-amino-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidin-2-yl]methanol?
[4-amino-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidin-2-yl]methanol has a molecular weight of 378.48 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 170022338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).