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;4-methylbenzenesulfonic acid

C53H64N10O7S — CID 86637632

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;4-methylbenzenesulfonic acid
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(-c2ccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)cc2)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C46H56N10O4.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h9-16,27-28,33-34H,5-8,17-26H2,1-4H3,(H,47,57)(H,48,58)(H,51,53)(H,52,54);2-5H,1H3,(H,8,9,10)
InChIKeyHUBVUQRRFXMKDB-UHFFFAOYSA-N
MW985.22 g/mol
LogP8.29
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]phenyl]benzamide;4-methylbenzenesulfonic acid

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;4-methylbenzenesulfonic acid (PubChem CID 86637632) has the molecular formula C53H64N10O7S and a molecular weight of 985.22 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;4-methylbenzenesulfonic acid.

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;4-methylbenzenesulfonic acid
PubChem CID86637632
Molecular FormulaC53H64N10O7S
Molecular Weight985.22 g/mol
Exact Mass984.47
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;4-methylbenzenesulfonic acid
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(-c2ccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)cc2)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C46H56N10O4.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h9-16,27-28,33-34H,5-8,17-26H2,1-4H3,(H,47,57)(H,48,58)(H,51,53)(H,52,54);2-5H,1H3,(H,8,9,10)
InChIKeyHUBVUQRRFXMKDB-UHFFFAOYSA-N
XLogP8.29
TPSA216.51 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.22
LogP ≤ 58.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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;4-methylbenzenesulfonic acid 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;4-methylbenzenesulfonic acid?
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;4-methylbenzenesulfonic acid (CID 86637632) 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;4-methylbenzenesulfonic acid.
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;4-methylbenzenesulfonic acid?
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;4-methylbenzenesulfonic acid is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(-c2ccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)cc2)cc1.Cc1ccc(S(=O)(=O)O)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;4-methylbenzenesulfonic acid?
The InChIKey is HUBVUQRRFXMKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N10O4.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h9-16,27-28,33-34H,5-8,17-26H2,1-4H3,(H,47,57)(H,48,58)(H,51,53)(H,52,54);2-5H,1H3,(H,8,9,10).
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;4-methylbenzenesulfonic acid?
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;4-methylbenzenesulfonic acid has a molecular weight of 985.22 g/mol, XLogP of 8.29, 16 rotatable bonds, 5 hydrogen bond donors, and 14 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;4-methylbenzenesulfonic acid is sourced from PubChem (CID 86637632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).