6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide

C43H53N9O4 — CID 68911531

IUPAC6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(OC)c(-c3cccc(CN4CCN(C)CC4)c3)c2)n1
InChIInChI=1S/C43H53N9O4/c1-5-36-34(40(47-32-15-21-56-22-16-32)35-27-46-52(6-2)41(35)49-36)26-45-43(54)38-12-8-11-37(48-38)42(53)44-25-29-13-14-39(55-4)33(24-29)31-10-7-9-30(23-31)28-51-19-17-50(3)18-20-51/h7-14,23-24,27,32H,5-6,15-22,25-26,28H2,1-4H3,(H,44,53)(H,45,54)(H,47,49)
InChIKeyBSDIAUYMVIGMFZ-UHFFFAOYSA-N
MW759.96 g/mol
LogP5.28
Rot. Bonds14

About 6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide

6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide (PubChem CID 68911531) has the molecular formula C43H53N9O4 and a molecular weight of 759.96 g/mol. Its IUPAC name is 6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide
PubChem CID68911531
Molecular FormulaC43H53N9O4
Molecular Weight759.96 g/mol
Exact Mass759.42
IUPAC Name6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(OC)c(-c3cccc(CN4CCN(C)CC4)c3)c2)n1
InChIInChI=1S/C43H53N9O4/c1-5-36-34(40(47-32-15-21-56-22-16-32)35-27-46-52(6-2)41(35)49-36)26-45-43(54)38-12-8-11-37(48-38)42(53)44-25-29-13-14-39(55-4)33(24-29)31-10-7-9-30(23-31)28-51-19-17-50(3)18-20-51/h7-14,23-24,27,32H,5-6,15-22,25-26,28H2,1-4H3,(H,44,53)(H,45,54)(H,47,49)
InChIKeyBSDIAUYMVIGMFZ-UHFFFAOYSA-N
XLogP5.28
TPSA138.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.96
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide?
The IUPAC name of 6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide (CID 68911531) is 6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide.
What is the SMILES notation for 6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide?
The canonical SMILES for 6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(OC)c(-c3cccc(CN4CCN(C)CC4)c3)c2)n1.
What is the InChIKey of 6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide?
The InChIKey is BSDIAUYMVIGMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N9O4/c1-5-36-34(40(47-32-15-21-56-22-16-32)35-27-46-52(6-2)41(35)49-36)26-45-43(54)38-12-8-11-37(48-38)42(53)44-25-29-13-14-39(55-4)33(24-29)31-10-7-9-30(23-31)28-51-19-17-50(3)18-20-51/h7-14,23-24,27,32H,5-6,15-22,25-26,28H2,1-4H3,(H,44,53)(H,45,54)(H,47,49).
What are the key properties of 6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide?
6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide has a molecular weight of 759.96 g/mol, XLogP of 5.28, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide is sourced from PubChem (CID 68911531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).