4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide

C27H37N5O2 — CID 67031407

IUPAC4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H37N5O2/c1-6-23-21(16-28-26(33)18-8-10-19(11-9-18)27(3,4)5)24(30-20-12-14-34-15-13-20)22-17-29-32(7-2)25(22)31-23/h8-11,17,20H,6-7,12-16H2,1-5H3,(H,28,33)(H,30,31)
InChIKeyUBDVYEVKYBMNAR-UHFFFAOYSA-N
MW463.63 g/mol
LogP4.83
Rot. Bonds7

About 4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide

4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide (PubChem CID 67031407) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
PubChem CID67031407
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Name4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H37N5O2/c1-6-23-21(16-28-26(33)18-8-10-19(11-9-18)27(3,4)5)24(30-20-12-14-34-15-13-20)22-17-29-32(7-2)25(22)31-23/h8-11,17,20H,6-7,12-16H2,1-5H3,(H,28,33)(H,30,31)
InChIKeyUBDVYEVKYBMNAR-UHFFFAOYSA-N
XLogP4.83
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide (CID 67031407) is 4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide?
The InChIKey is UBDVYEVKYBMNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-6-23-21(16-28-26(33)18-8-10-19(11-9-18)27(3,4)5)24(30-20-12-14-34-15-13-20)22-17-29-32(7-2)25(22)31-23/h8-11,17,20H,6-7,12-16H2,1-5H3,(H,28,33)(H,30,31).
What are the key properties of 4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide?
4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide has a molecular weight of 463.63 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide is sourced from PubChem (CID 67031407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).