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

C42H56N10O4 — CID 25066849

IUPACN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCc1ccc(C(=O)NCc2c(CC)nc3c(cnn3CC)c2NC2CCOCC2)cc1
InChIInChI=1S/C42H56N10O4/c1-5-35-31(38(47-29-15-19-55-20-16-29)33-25-45-51(7-3)40(33)49-35)23-43-37(53)14-11-27-9-12-28(13-10-27)42(54)44-24-32-36(6-2)50-41-34(26-46-52(41)8-4)39(32)48-30-17-21-56-22-18-30/h9-10,12-13,25-26,29-30H,5-8,11,14-24H2,1-4H3,(H,43,53)(H,44,54)(H,47,49)(H,48,50)
InChIKeyZGYKAPJTZNAWLE-UHFFFAOYSA-N
MW764.98 g/mol
LogP5.70
Rot. Bonds16

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

N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide (PubChem CID 25066849) has the molecular formula C42H56N10O4 and a molecular weight of 764.98 g/mol. Its IUPAC name is N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide.

Molecular Properties

Compound NameN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide
PubChem CID25066849
Molecular FormulaC42H56N10O4
Molecular Weight764.98 g/mol
Exact Mass764.45
IUPAC NameN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCc1ccc(C(=O)NCc2c(CC)nc3c(cnn3CC)c2NC2CCOCC2)cc1
InChIInChI=1S/C42H56N10O4/c1-5-35-31(38(47-29-15-19-55-20-16-29)33-25-45-51(7-3)40(33)49-35)23-43-37(53)14-11-27-9-12-28(13-10-27)42(54)44-24-32-36(6-2)50-41-34(26-46-52(41)8-4)39(32)48-30-17-21-56-22-18-30/h9-10,12-13,25-26,29-30H,5-8,11,14-24H2,1-4H3,(H,43,53)(H,44,54)(H,47,49)(H,48,50)
InChIKeyZGYKAPJTZNAWLE-UHFFFAOYSA-N
XLogP5.70
TPSA162.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.98
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-4-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide?
The IUPAC name of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide (CID 25066849) is N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide.
What is the SMILES notation for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide?
The canonical SMILES for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCc1ccc(C(=O)NCc2c(CC)nc3c(cnn3CC)c2NC2CCOCC2)cc1.
What is the InChIKey of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide?
The InChIKey is ZGYKAPJTZNAWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N10O4/c1-5-35-31(38(47-29-15-19-55-20-16-29)33-25-45-51(7-3)40(33)49-35)23-43-37(53)14-11-27-9-12-28(13-10-27)42(54)44-24-32-36(6-2)50-41-34(26-46-52(41)8-4)39(32)48-30-17-21-56-22-18-30/h9-10,12-13,25-26,29-30H,5-8,11,14-24H2,1-4H3,(H,43,53)(H,44,54)(H,47,49)(H,48,50).
What are the key properties of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide?
N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide has a molecular weight of 764.98 g/mol, XLogP of 5.70, 16 rotatable bonds, 4 hydrogen bond donors, and 12 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]-4-[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropyl]benzamide is sourced from PubChem (CID 25066849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).