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]phenoxy]benzamide

C46H56N10O5 — CID 25065197

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]phenoxy]benzamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(Oc2ccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)cc2)cc1
InChIInChI=1S/C46H56N10O5/c1-5-39-35(41(51-31-17-21-59-22-18-31)37-27-49-55(7-3)43(37)53-39)25-47-45(57)29-9-13-33(14-10-29)61-34-15-11-30(12-16-34)46(58)48-26-36-40(6-2)54-44-38(28-50-56(44)8-4)42(36)52-32-19-23-60-24-20-32/h9-16,27-28,31-32H,5-8,17-26H2,1-4H3,(H,47,57)(H,48,58)(H,51,53)(H,52,54)
InChIKeyMJENHKHPRHQJLS-UHFFFAOYSA-N
MW829.02 g/mol
LogP7.17
Rot. Bonds16

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]phenoxy]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]phenoxy]benzamide (PubChem CID 25065197) has the molecular formula C46H56N10O5 and a molecular weight of 829.02 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]phenoxy]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]phenoxy]benzamide
PubChem CID25065197
Molecular FormulaC46H56N10O5
Molecular Weight829.02 g/mol
Exact Mass828.44
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]phenoxy]benzamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(Oc2ccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)cc2)cc1
InChIInChI=1S/C46H56N10O5/c1-5-39-35(41(51-31-17-21-59-22-18-31)37-27-49-55(7-3)43(37)53-39)25-47-45(57)29-9-13-33(14-10-29)61-34-15-11-30(12-16-34)46(58)48-26-36-40(6-2)54-44-38(28-50-56(44)8-4)42(36)52-32-19-23-60-24-20-32/h9-16,27-28,31-32H,5-8,17-26H2,1-4H3,(H,47,57)(H,48,58)(H,51,53)(H,52,54)
InChIKeyMJENHKHPRHQJLS-UHFFFAOYSA-N
XLogP7.17
TPSA171.37 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.02
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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]phenoxy]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]phenoxy]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]phenoxy]benzamide (CID 25065197) 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]phenoxy]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]phenoxy]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]phenoxy]benzamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(Oc2ccc(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]phenoxy]benzamide?
The InChIKey is MJENHKHPRHQJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N10O5/c1-5-39-35(41(51-31-17-21-59-22-18-31)37-27-49-55(7-3)43(37)53-39)25-47-45(57)29-9-13-33(14-10-29)61-34-15-11-30(12-16-34)46(58)48-26-36-40(6-2)54-44-38(28-50-56(44)8-4)42(36)52-32-19-23-60-24-20-32/h9-16,27-28,31-32H,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]phenoxy]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]phenoxy]benzamide has a molecular weight of 829.02 g/mol, XLogP of 7.17, 16 rotatable bonds, 4 hydrogen bond donors, and 13 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]phenoxy]benzamide is sourced from PubChem (CID 25065197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).