1-ethyl-5-[[[5-(methoxymethyl)furan-2-yl]methylamino]methyl]-6-methyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine

C22H31N5O3 — CID 67031220

IUPAC1-ethyl-5-[[[5-(methoxymethyl)furan-2-yl]methylamino]methyl]-6-methyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(NC3CCOCC3)c(CNCc3ccc(COC)o3)c(C)nc21
InChIInChI=1S/C22H31N5O3/c1-4-27-22-20(13-24-27)21(26-16-7-9-29-10-8-16)19(15(2)25-22)12-23-11-17-5-6-18(30-17)14-28-3/h5-6,13,16,23H,4,7-12,14H2,1-3H3,(H,25,26)
InChIKeyMCRBVJHQLZDIDT-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.38
Rot. Bonds9

About 1-ethyl-5-[[[5-(methoxymethyl)furan-2-yl]methylamino]methyl]-6-methyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine

1-ethyl-5-[[[5-(methoxymethyl)furan-2-yl]methylamino]methyl]-6-methyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine (PubChem CID 67031220) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-ethyl-5-[[[5-(methoxymethyl)furan-2-yl]methylamino]methyl]-6-methyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

Compound Name1-ethyl-5-[[[5-(methoxymethyl)furan-2-yl]methylamino]methyl]-6-methyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
PubChem CID67031220
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name1-ethyl-5-[[[5-(methoxymethyl)furan-2-yl]methylamino]methyl]-6-methyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(NC3CCOCC3)c(CNCc3ccc(COC)o3)c(C)nc21
InChIInChI=1S/C22H31N5O3/c1-4-27-22-20(13-24-27)21(26-16-7-9-29-10-8-16)19(15(2)25-22)12-23-11-17-5-6-18(30-17)14-28-3/h5-6,13,16,23H,4,7-12,14H2,1-3H3,(H,25,26)
InChIKeyMCRBVJHQLZDIDT-UHFFFAOYSA-N
XLogP3.38
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[[[5-(methoxymethyl)furan-2-yl]methylamino]methyl]-6-methyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?
The IUPAC name of 1-ethyl-5-[[[5-(methoxymethyl)furan-2-yl]methylamino]methyl]-6-methyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine (CID 67031220) is 1-ethyl-5-[[[5-(methoxymethyl)furan-2-yl]methylamino]methyl]-6-methyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine.
What is the SMILES notation for 1-ethyl-5-[[[5-(methoxymethyl)furan-2-yl]methylamino]methyl]-6-methyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?
The canonical SMILES for 1-ethyl-5-[[[5-(methoxymethyl)furan-2-yl]methylamino]methyl]-6-methyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine is CCn1ncc2c(NC3CCOCC3)c(CNCc3ccc(COC)o3)c(C)nc21.
What is the InChIKey of 1-ethyl-5-[[[5-(methoxymethyl)furan-2-yl]methylamino]methyl]-6-methyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?
The InChIKey is MCRBVJHQLZDIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-4-27-22-20(13-24-27)21(26-16-7-9-29-10-8-16)19(15(2)25-22)12-23-11-17-5-6-18(30-17)14-28-3/h5-6,13,16,23H,4,7-12,14H2,1-3H3,(H,25,26).
What are the key properties of 1-ethyl-5-[[[5-(methoxymethyl)furan-2-yl]methylamino]methyl]-6-methyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?
1-ethyl-5-[[[5-(methoxymethyl)furan-2-yl]methylamino]methyl]-6-methyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 413.52 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[[[5-(methoxymethyl)furan-2-yl]methylamino]methyl]-6-methyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 67031220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).