3-(1,4-dioxan-2-ylmethoxy)-1-methyl-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)indazol-6-amine

C20H21N5O3 — CID 146856180

IUPAC3-(1,4-dioxan-2-ylmethoxy)-1-methyl-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)indazol-6-amine
SMILESCn1nc(OCC2COCCO2)c2ccc(NC3=NCc4ncccc43)cc21
InChIInChI=1S/C20H21N5O3/c1-25-18-9-13(23-19-15-3-2-6-21-17(15)10-22-19)4-5-16(18)20(24-25)28-12-14-11-26-7-8-27-14/h2-6,9,14H,7-8,10-12H2,1H3,(H,22,23)
InChIKeySJQKUJQBYMMVBL-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.13
Rot. Bonds4

About 3-(1,4-dioxan-2-ylmethoxy)-1-methyl-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)indazol-6-amine

3-(1,4-dioxan-2-ylmethoxy)-1-methyl-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)indazol-6-amine (PubChem CID 146856180) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-ylmethoxy)-1-methyl-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)indazol-6-amine.

Molecular Properties

Compound Name3-(1,4-dioxan-2-ylmethoxy)-1-methyl-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)indazol-6-amine
PubChem CID146856180
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name3-(1,4-dioxan-2-ylmethoxy)-1-methyl-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)indazol-6-amine
SMILESCn1nc(OCC2COCCO2)c2ccc(NC3=NCc4ncccc43)cc21
InChIInChI=1S/C20H21N5O3/c1-25-18-9-13(23-19-15-3-2-6-21-17(15)10-22-19)4-5-16(18)20(24-25)28-12-14-11-26-7-8-27-14/h2-6,9,14H,7-8,10-12H2,1H3,(H,22,23)
InChIKeySJQKUJQBYMMVBL-UHFFFAOYSA-N
XLogP2.13
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(2,3-dimethylindazol-6-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 54673096
2-N-(3-methoxyphenyl)-4-N-methyl-4-N-(2-methylindazol-6-yl)pyrimidine-2,4-diamine
CID 56649380
3-[1-(2-methylpropyl)pyrazol-4-yl]-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine
CID 66829086
4-(oxan-4-yloxy)-3-(1-propan-2-ylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridine
CID 68069685
N-(1-methyl-3-propan-2-yloxyindazol-6-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 134191965
N-[1-methyl-3-(2-methylpropoxy)indazol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 134192062
N-[1-methyl-3-(oxan-4-yloxy)indazol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 134192169
N-[1-methyl-3-(oxan-2-ylmethoxy)indazol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 134198051
N-[1-methyl-3-(1-methylpiperidin-4-yl)oxyindazol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 134192002
3-(2,6-dimethyl-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine
CID 56942364
3-(1-methylindazol-5-yl)-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine
CID 66825285
4-(oxan-4-yloxy)-3-(2-propan-2-ylindazol-6-yl)-1H-pyrazolo[4,3-c]pyridine
CID 66825543

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxan-2-ylmethoxy)-1-methyl-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)indazol-6-amine?
The IUPAC name of 3-(1,4-dioxan-2-ylmethoxy)-1-methyl-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)indazol-6-amine (CID 146856180) is 3-(1,4-dioxan-2-ylmethoxy)-1-methyl-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)indazol-6-amine.
What is the SMILES notation for 3-(1,4-dioxan-2-ylmethoxy)-1-methyl-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)indazol-6-amine?
The canonical SMILES for 3-(1,4-dioxan-2-ylmethoxy)-1-methyl-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)indazol-6-amine is Cn1nc(OCC2COCCO2)c2ccc(NC3=NCc4ncccc43)cc21.
What is the InChIKey of 3-(1,4-dioxan-2-ylmethoxy)-1-methyl-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)indazol-6-amine?
The InChIKey is SJQKUJQBYMMVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-25-18-9-13(23-19-15-3-2-6-21-17(15)10-22-19)4-5-16(18)20(24-25)28-12-14-11-26-7-8-27-14/h2-6,9,14H,7-8,10-12H2,1H3,(H,22,23).
What are the key properties of 3-(1,4-dioxan-2-ylmethoxy)-1-methyl-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)indazol-6-amine?
3-(1,4-dioxan-2-ylmethoxy)-1-methyl-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)indazol-6-amine has a molecular weight of 379.42 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxan-2-ylmethoxy)-1-methyl-N-(7H-pyrrolo[3,4-b]pyridin-5-yl)indazol-6-amine is sourced from PubChem (CID 146856180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).