2-N-[[3-[3-[[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methylphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide

C43H51N9O3 — CID 68914259

IUPAC2-N-[[3-[3-[[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methylphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(C)c(-c3cccc(CN4C[C@H]5CC4CN5)c3)c2)n1
InChIInChI=1S/C43H51N9O3/c1-4-37-35(40(48-31-14-16-55-17-15-31)36-24-47-52(5-2)41(36)50-37)23-46-43(54)39-11-7-10-38(49-39)42(53)45-21-28-13-12-27(3)34(19-28)30-9-6-8-29(18-30)25-51-26-32-20-33(51)22-44-32/h6-13,18-19,24,31-33,44H,4-5,14-17,20-23,25-26H2,1-3H3,(H,45,53)(H,46,54)(H,48,50)/t32-,33?/m1/s1
InChIKeyAJVHAHWUPAAYSF-KWRHIPAJSA-N
MW741.94 g/mol
LogP5.38
Rot. Bonds13

About 2-N-[[3-[3-[[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methylphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide

2-N-[[3-[3-[[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methylphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide (PubChem CID 68914259) has the molecular formula C43H51N9O3 and a molecular weight of 741.94 g/mol. Its IUPAC name is 2-N-[[3-[3-[[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methylphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N-[[3-[3-[[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methylphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
PubChem CID68914259
Molecular FormulaC43H51N9O3
Molecular Weight741.94 g/mol
Exact Mass741.41
IUPAC Name2-N-[[3-[3-[[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methylphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(C)c(-c3cccc(CN4C[C@H]5CC4CN5)c3)c2)n1
InChIInChI=1S/C43H51N9O3/c1-4-37-35(40(48-31-14-16-55-17-15-31)36-24-47-52(5-2)41(36)50-37)23-46-43(54)39-11-7-10-38(49-39)42(53)45-21-28-13-12-27(3)34(19-28)30-9-6-8-29(18-30)25-51-26-32-20-33(51)22-44-32/h6-13,18-19,24,31-33,44H,4-5,14-17,20-23,25-26H2,1-3H3,(H,45,53)(H,46,54)(H,48,50)/t32-,33?/m1/s1
InChIKeyAJVHAHWUPAAYSF-KWRHIPAJSA-N
XLogP5.38
TPSA138.33 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.94
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-N-[[3-[3-[[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methylphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-[3-[[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methylphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide?
The IUPAC name of 2-N-[[3-[3-[[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methylphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide (CID 68914259) is 2-N-[[3-[3-[[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methylphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide.
What is the SMILES notation for 2-N-[[3-[3-[[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methylphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide?
The canonical SMILES for 2-N-[[3-[3-[[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methylphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(C)c(-c3cccc(CN4C[C@H]5CC4CN5)c3)c2)n1.
What is the InChIKey of 2-N-[[3-[3-[[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methylphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide?
The InChIKey is AJVHAHWUPAAYSF-KWRHIPAJSA-N. The full InChI is InChI=1S/C43H51N9O3/c1-4-37-35(40(48-31-14-16-55-17-15-31)36-24-47-52(5-2)41(36)50-37)23-46-43(54)39-11-7-10-38(49-39)42(53)45-21-28-13-12-27(3)34(19-28)30-9-6-8-29(18-30)25-51-26-32-20-33(51)22-44-32/h6-13,18-19,24,31-33,44H,4-5,14-17,20-23,25-26H2,1-3H3,(H,45,53)(H,46,54)(H,48,50)/t32-,33?/m1/s1.
What are the key properties of 2-N-[[3-[3-[[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methylphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide?
2-N-[[3-[3-[[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methylphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide has a molecular weight of 741.94 g/mol, XLogP of 5.38, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-[3-[[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methylphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide is sourced from PubChem (CID 68914259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).