1-N-[[3-chloro-5-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide

C43H53ClN8O3 — CID 143846218

IUPAC1-N-[[3-chloro-5-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2cc(Cl)cc(-c3cccc(CN(C)CCN(C)C)c3)c2)c1
InChIInChI=1S/C43H53ClN8O3/c1-6-39-37(40(48-36-14-18-55-19-15-36)38-27-47-52(7-2)41(38)49-39)26-46-43(54)33-13-9-12-32(23-33)42(53)45-25-30-21-34(24-35(44)22-30)31-11-8-10-29(20-31)28-51(5)17-16-50(3)4/h8-13,20-24,27,36H,6-7,14-19,25-26,28H2,1-5H3,(H,45,53)(H,46,54)(H,48,49)
InChIKeyKYVOXFUZBDDIBP-UHFFFAOYSA-N
MW765.40 g/mol
LogP6.78
Rot. Bonds16

About 1-N-[[3-chloro-5-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide

1-N-[[3-chloro-5-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide (PubChem CID 143846218) has the molecular formula C43H53ClN8O3 and a molecular weight of 765.40 g/mol. Its IUPAC name is 1-N-[[3-chloro-5-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[[3-chloro-5-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide
PubChem CID143846218
Molecular FormulaC43H53ClN8O3
Molecular Weight765.40 g/mol
Exact Mass764.39
IUPAC Name1-N-[[3-chloro-5-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2cc(Cl)cc(-c3cccc(CN(C)CCN(C)C)c3)c2)c1
InChIInChI=1S/C43H53ClN8O3/c1-6-39-37(40(48-36-14-18-55-19-15-36)38-27-47-52(7-2)41(38)49-39)26-46-43(54)33-13-9-12-32(23-33)42(53)45-25-30-21-34(24-35(44)22-30)31-11-8-10-29(20-31)28-51(5)17-16-50(3)4/h8-13,20-24,27,36H,6-7,14-19,25-26,28H2,1-5H3,(H,45,53)(H,46,54)(H,48,49)
InChIKeyKYVOXFUZBDDIBP-UHFFFAOYSA-N
XLogP6.78
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.40
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-N-[[3-chloro-5-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[[3-chloro-5-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[[3-chloro-5-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide (CID 143846218) is 1-N-[[3-chloro-5-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[[3-chloro-5-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[[3-chloro-5-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2cc(Cl)cc(-c3cccc(CN(C)CCN(C)C)c3)c2)c1.
What is the InChIKey of 1-N-[[3-chloro-5-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide?
The InChIKey is KYVOXFUZBDDIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53ClN8O3/c1-6-39-37(40(48-36-14-18-55-19-15-36)38-27-47-52(7-2)41(38)49-39)26-46-43(54)33-13-9-12-32(23-33)42(53)45-25-30-21-34(24-35(44)22-30)31-11-8-10-29(20-31)28-51(5)17-16-50(3)4/h8-13,20-24,27,36H,6-7,14-19,25-26,28H2,1-5H3,(H,45,53)(H,46,54)(H,48,49).
What are the key properties of 1-N-[[3-chloro-5-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide?
1-N-[[3-chloro-5-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide has a molecular weight of 765.40 g/mol, XLogP of 6.78, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[3-chloro-5-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 143846218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).