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

C21H32N6O3 — CID 44530320

IUPACN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]morpholine-4-carboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)N1CCOCC1
InChIInChI=1S/C21H32N6O3/c1-3-18-16(13-22-21(28)26-7-11-30-12-8-26)19(24-15-5-9-29-10-6-15)17-14-23-27(4-2)20(17)25-18/h14-15H,3-13H2,1-2H3,(H,22,28)(H,24,25)
InChIKeyXZFLVEZUUMKGJB-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.15
Rot. Bonds6

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

N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]morpholine-4-carboxamide (PubChem CID 44530320) has the molecular formula C21H32N6O3 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]morpholine-4-carboxamide
PubChem CID44530320
Molecular FormulaC21H32N6O3
Molecular Weight416.53 g/mol
Exact Mass416.25
IUPAC NameN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]morpholine-4-carboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)N1CCOCC1
InChIInChI=1S/C21H32N6O3/c1-3-18-16(13-22-21(28)26-7-11-30-12-8-26)19(24-15-5-9-29-10-6-15)17-14-23-27(4-2)20(17)25-18/h14-15H,3-13H2,1-2H3,(H,22,28)(H,24,25)
InChIKeyXZFLVEZUUMKGJB-UHFFFAOYSA-N
XLogP2.15
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]morpholine-4-carboxamide?
The IUPAC name of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]morpholine-4-carboxamide (CID 44530320) is N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]morpholine-4-carboxamide?
The canonical SMILES for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]morpholine-4-carboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)N1CCOCC1.
What is the InChIKey of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]morpholine-4-carboxamide?
The InChIKey is XZFLVEZUUMKGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3/c1-3-18-16(13-22-21(28)26-7-11-30-12-8-26)19(24-15-5-9-29-10-6-15)17-14-23-27(4-2)20(17)25-18/h14-15H,3-13H2,1-2H3,(H,22,28)(H,24,25).
What are the key properties of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]morpholine-4-carboxamide?
N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]morpholine-4-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 44530320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).