N-[1-(2,3-dimethylphenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide

C24H31N5O2 — CID 69246134

IUPACN-[1-(2,3-dimethylphenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCOCC3)c(C(=O)NC(C)c3cccc(C)c3C)cnc21
InChIInChI=1S/C24H31N5O2/c1-5-29-23-20(14-26-29)22(28-18-9-11-31-12-10-18)21(13-25-23)24(30)27-17(4)19-8-6-7-15(2)16(19)3/h6-8,13-14,17-18H,5,9-12H2,1-4H3,(H,25,28)(H,27,30)
InChIKeyAFHDUEMISHBDDU-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.15
Rot. Bonds6

About N-[1-(2,3-dimethylphenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide

N-[1-(2,3-dimethylphenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 69246134) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[1-(2,3-dimethylphenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dimethylphenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID69246134
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC NameN-[1-(2,3-dimethylphenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCOCC3)c(C(=O)NC(C)c3cccc(C)c3C)cnc21
InChIInChI=1S/C24H31N5O2/c1-5-29-23-20(14-26-29)22(28-18-9-11-31-12-10-18)21(13-25-23)24(30)27-17(4)19-8-6-7-15(2)16(19)3/h6-8,13-14,17-18H,5,9-12H2,1-4H3,(H,25,28)(H,27,30)
InChIKeyAFHDUEMISHBDDU-UHFFFAOYSA-N
XLogP4.15
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dimethylphenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[1-(2,3-dimethylphenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 69246134) is N-[1-(2,3-dimethylphenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[1-(2,3-dimethylphenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[1-(2,3-dimethylphenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCOCC3)c(C(=O)NC(C)c3cccc(C)c3C)cnc21.
What is the InChIKey of N-[1-(2,3-dimethylphenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is AFHDUEMISHBDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-5-29-23-20(14-26-29)22(28-18-9-11-31-12-10-18)21(13-25-23)24(30)27-17(4)19-8-6-7-15(2)16(19)3/h6-8,13-14,17-18H,5,9-12H2,1-4H3,(H,25,28)(H,27,30).
What are the key properties of N-[1-(2,3-dimethylphenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[1-(2,3-dimethylphenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dimethylphenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 69246134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).