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

C25H33N5O2 — CID 69246820

IUPACN-[1-(3,5-dimethylphenyl)propyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCC(NC(=O)c1cnc2c(cnn2CC)c1NC1CCOCC1)c1cc(C)cc(C)c1
InChIInChI=1S/C25H33N5O2/c1-5-22(18-12-16(3)11-17(4)13-18)29-25(31)21-14-26-24-20(15-27-30(24)6-2)23(21)28-19-7-9-32-10-8-19/h11-15,19,22H,5-10H2,1-4H3,(H,26,28)(H,29,31)
InChIKeyGTKCOGUGXFCYIB-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.54
Rot. Bonds7

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

N-[1-(3,5-dimethylphenyl)propyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 69246820) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[1-(3,5-dimethylphenyl)propyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-dimethylphenyl)propyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID69246820
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC NameN-[1-(3,5-dimethylphenyl)propyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCC(NC(=O)c1cnc2c(cnn2CC)c1NC1CCOCC1)c1cc(C)cc(C)c1
InChIInChI=1S/C25H33N5O2/c1-5-22(18-12-16(3)11-17(4)13-18)29-25(31)21-14-26-24-20(15-27-30(24)6-2)23(21)28-19-7-9-32-10-8-19/h11-15,19,22H,5-10H2,1-4H3,(H,26,28)(H,29,31)
InChIKeyGTKCOGUGXFCYIB-UHFFFAOYSA-N
XLogP4.54
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethylphenyl)propyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[1-(3,5-dimethylphenyl)propyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 69246820) is N-[1-(3,5-dimethylphenyl)propyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[1-(3,5-dimethylphenyl)propyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[1-(3,5-dimethylphenyl)propyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is CCC(NC(=O)c1cnc2c(cnn2CC)c1NC1CCOCC1)c1cc(C)cc(C)c1.
What is the InChIKey of N-[1-(3,5-dimethylphenyl)propyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is GTKCOGUGXFCYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-5-22(18-12-16(3)11-17(4)13-18)29-25(31)21-14-26-24-20(15-27-30(24)6-2)23(21)28-19-7-9-32-10-8-19/h11-15,19,22H,5-10H2,1-4H3,(H,26,28)(H,29,31).
What are the key properties of N-[1-(3,5-dimethylphenyl)propyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[1-(3,5-dimethylphenyl)propyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethylphenyl)propyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 69246820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).