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

C46H56N10O4 — CID 25064991

IUPACN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(-c2ccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)cc2)cc1
InChIInChI=1S/C46H56N10O4/c1-5-39-35(41(51-33-17-21-59-22-18-33)37-27-49-55(7-3)43(37)53-39)25-47-45(57)31-13-9-29(10-14-31)30-11-15-32(16-12-30)46(58)48-26-36-40(6-2)54-44-38(28-50-56(44)8-4)42(36)52-34-19-23-60-24-20-34/h9-16,27-28,33-34H,5-8,17-26H2,1-4H3,(H,47,57)(H,48,58)(H,51,53)(H,52,54)
InChIKeyPRZXKZWIFQYHPS-UHFFFAOYSA-N
MW813.02 g/mol
LogP7.05
Rot. Bonds15

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

N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide (PubChem CID 25064991) has the molecular formula C46H56N10O4 and a molecular weight of 813.02 g/mol. Its IUPAC name is N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide
PubChem CID25064991
Molecular FormulaC46H56N10O4
Molecular Weight813.02 g/mol
Exact Mass812.45
IUPAC NameN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(-c2ccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)cc2)cc1
InChIInChI=1S/C46H56N10O4/c1-5-39-35(41(51-33-17-21-59-22-18-33)37-27-49-55(7-3)43(37)53-39)25-47-45(57)31-13-9-29(10-14-31)30-11-15-32(16-12-30)46(58)48-26-36-40(6-2)54-44-38(28-50-56(44)8-4)42(36)52-34-19-23-60-24-20-34/h9-16,27-28,33-34H,5-8,17-26H2,1-4H3,(H,47,57)(H,48,58)(H,51,53)(H,52,54)
InChIKeyPRZXKZWIFQYHPS-UHFFFAOYSA-N
XLogP7.05
TPSA162.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.02
LogP ≤ 57.05
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-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide with MolForge

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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]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide?
The IUPAC name of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide (CID 25064991) is N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide?
The canonical SMILES for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(-c2ccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)cc2)cc1.
What is the InChIKey of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide?
The InChIKey is PRZXKZWIFQYHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N10O4/c1-5-39-35(41(51-33-17-21-59-22-18-33)37-27-49-55(7-3)43(37)53-39)25-47-45(57)31-13-9-29(10-14-31)30-11-15-32(16-12-30)46(58)48-26-36-40(6-2)54-44-38(28-50-56(44)8-4)42(36)52-34-19-23-60-24-20-34/h9-16,27-28,33-34H,5-8,17-26H2,1-4H3,(H,47,57)(H,48,58)(H,51,53)(H,52,54).
What are the key properties of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide?
N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide has a molecular weight of 813.02 g/mol, XLogP of 7.05, 15 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-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 25064991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).