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

C43H51N9O4 — CID 68913257

IUPAC2-N-[[3-[3-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]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(OC)c(-c3cccc(CN4C[C@H]5C[C@@H]4CN5)c3)c2)n1
InChIInChI=1S/C43H51N9O4/c1-4-36-34(40(48-30-14-16-56-17-15-30)35-24-47-52(5-2)41(35)50-36)23-46-43(54)38-11-7-10-37(49-38)42(53)45-21-27-12-13-39(55-3)33(19-27)29-9-6-8-28(18-29)25-51-26-31-20-32(51)22-44-31/h6-13,18-19,24,30-32,44H,4-5,14-17,20-23,25-26H2,1-3H3,(H,45,53)(H,46,54)(H,48,50)/t31-,32-/m1/s1
InChIKeyHTDBYVNMLMGCHD-ROJLCIKYSA-N
MW757.94 g/mol
LogP5.08
Rot. Bonds14

About 2-N-[[3-[3-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]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-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide (PubChem CID 68913257) has the molecular formula C43H51N9O4 and a molecular weight of 757.94 g/mol. Its IUPAC name is 2-N-[[3-[3-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]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-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
PubChem CID68913257
Molecular FormulaC43H51N9O4
Molecular Weight757.94 g/mol
Exact Mass757.41
IUPAC Name2-N-[[3-[3-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]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(OC)c(-c3cccc(CN4C[C@H]5C[C@@H]4CN5)c3)c2)n1
InChIInChI=1S/C43H51N9O4/c1-4-36-34(40(48-30-14-16-56-17-15-30)35-24-47-52(5-2)41(35)50-36)23-46-43(54)38-11-7-10-37(49-38)42(53)45-21-27-12-13-39(55-3)33(19-27)29-9-6-8-28(18-29)25-51-26-31-20-32(51)22-44-31/h6-13,18-19,24,30-32,44H,4-5,14-17,20-23,25-26H2,1-3H3,(H,45,53)(H,46,54)(H,48,50)/t31-,32-/m1/s1
InChIKeyHTDBYVNMLMGCHD-ROJLCIKYSA-N
XLogP5.08
TPSA147.56 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.94
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-N-[[3-[3-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]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-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]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-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide (CID 68913257) is 2-N-[[3-[3-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]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-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]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-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]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(OC)c(-c3cccc(CN4C[C@H]5C[C@@H]4CN5)c3)c2)n1.
What is the InChIKey of 2-N-[[3-[3-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]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 HTDBYVNMLMGCHD-ROJLCIKYSA-N. The full InChI is InChI=1S/C43H51N9O4/c1-4-36-34(40(48-30-14-16-56-17-15-30)35-24-47-52(5-2)41(35)50-36)23-46-43(54)38-11-7-10-37(49-38)42(53)45-21-27-12-13-39(55-3)33(19-27)29-9-6-8-28(18-29)25-51-26-31-20-32(51)22-44-31/h6-13,18-19,24,30-32,44H,4-5,14-17,20-23,25-26H2,1-3H3,(H,45,53)(H,46,54)(H,48,50)/t31-,32-/m1/s1.
What are the key properties of 2-N-[[3-[3-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]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-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]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 757.94 g/mol, XLogP of 5.08, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-[3-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methoxyphenyl]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 68913257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).