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

C25H33N5O2 — CID 69247337

IUPAC1-ethyl-N-[(1R)-1-(4-ethylphenyl)propyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCc1ccc([C@@H](CC)NC(=O)c2cnc3c(cnn3CC)c2NC2CCOCC2)cc1
InChIInChI=1S/C25H33N5O2/c1-4-17-7-9-18(10-8-17)22(5-2)29-25(31)21-15-26-24-20(16-27-30(24)6-3)23(21)28-19-11-13-32-14-12-19/h7-10,15-16,19,22H,4-6,11-14H2,1-3H3,(H,26,28)(H,29,31)/t22-/m1/s1
InChIKeyUQPBKHRWYHMKDX-JOCHJYFZSA-N
MW435.57 g/mol
LogP4.49
Rot. Bonds8

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

1-ethyl-N-[(1R)-1-(4-ethylphenyl)propyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 69247337) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-ethyl-N-[(1R)-1-(4-ethylphenyl)propyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(1R)-1-(4-ethylphenyl)propyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID69247337
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name1-ethyl-N-[(1R)-1-(4-ethylphenyl)propyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCc1ccc([C@@H](CC)NC(=O)c2cnc3c(cnn3CC)c2NC2CCOCC2)cc1
InChIInChI=1S/C25H33N5O2/c1-4-17-7-9-18(10-8-17)22(5-2)29-25(31)21-15-26-24-20(16-27-30(24)6-3)23(21)28-19-11-13-32-14-12-19/h7-10,15-16,19,22H,4-6,11-14H2,1-3H3,(H,26,28)(H,29,31)/t22-/m1/s1
InChIKeyUQPBKHRWYHMKDX-JOCHJYFZSA-N
XLogP4.49
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(1R)-1-(4-ethylphenyl)propyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(1R)-1-(4-ethylphenyl)propyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 69247337) is 1-ethyl-N-[(1R)-1-(4-ethylphenyl)propyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(1R)-1-(4-ethylphenyl)propyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(1R)-1-(4-ethylphenyl)propyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is CCc1ccc([C@@H](CC)NC(=O)c2cnc3c(cnn3CC)c2NC2CCOCC2)cc1.
What is the InChIKey of 1-ethyl-N-[(1R)-1-(4-ethylphenyl)propyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is UQPBKHRWYHMKDX-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-4-17-7-9-18(10-8-17)22(5-2)29-25(31)21-15-26-24-20(16-27-30(24)6-3)23(21)28-19-11-13-32-14-12-19/h7-10,15-16,19,22H,4-6,11-14H2,1-3H3,(H,26,28)(H,29,31)/t22-/m1/s1.
What are the key properties of 1-ethyl-N-[(1R)-1-(4-ethylphenyl)propyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
1-ethyl-N-[(1R)-1-(4-ethylphenyl)propyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(1R)-1-(4-ethylphenyl)propyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 69247337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).