3-N-[[3-chloro-5-[3-[(4-methylpiperazin-1-yl)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

C43H51ClN8O3 — CID 68952268

IUPAC3-N-[[3-chloro-5-[3-[(4-methylpiperazin-1-yl)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)c1CN(Cc1cc(Cl)cc(-c2cccc(CN3CCN(C)CC3)c2)c1)C(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C43H51ClN8O3/c1-4-39-38(40(47-36-12-18-55-19-13-36)37-25-46-52(5-2)42(37)48-39)28-51(43(54)33-11-7-10-32(23-33)41(45)53)27-30-21-34(24-35(44)22-30)31-9-6-8-29(20-31)26-50-16-14-49(3)15-17-50/h6-11,20-25,36H,4-5,12-19,26-28H2,1-3H3,(H2,45,53)(H,47,48)
InChIKeyNSEWNVWQHLZVFI-UHFFFAOYSA-N
MW763.39 g/mol
LogP6.61
Rot. Bonds13

About 3-N-[[3-chloro-5-[3-[(4-methylpiperazin-1-yl)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

3-N-[[3-chloro-5-[3-[(4-methylpiperazin-1-yl)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 68952268) has the molecular formula C43H51ClN8O3 and a molecular weight of 763.39 g/mol. Its IUPAC name is 3-N-[[3-chloro-5-[3-[(4-methylpiperazin-1-yl)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 Name3-N-[[3-chloro-5-[3-[(4-methylpiperazin-1-yl)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 CID68952268
Molecular FormulaC43H51ClN8O3
Molecular Weight763.39 g/mol
Exact Mass762.38
IUPAC Name3-N-[[3-chloro-5-[3-[(4-methylpiperazin-1-yl)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)c1CN(Cc1cc(Cl)cc(-c2cccc(CN3CCN(C)CC3)c2)c1)C(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C43H51ClN8O3/c1-4-39-38(40(47-36-12-18-55-19-13-36)37-25-46-52(5-2)42(37)48-39)28-51(43(54)33-11-7-10-32(23-33)41(45)53)27-30-21-34(24-35(44)22-30)31-9-6-8-29(20-31)26-50-16-14-49(3)15-17-50/h6-11,20-25,36H,4-5,12-19,26-28H2,1-3H3,(H2,45,53)(H,47,48)
InChIKeyNSEWNVWQHLZVFI-UHFFFAOYSA-N
XLogP6.61
TPSA121.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.39
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-N-[[3-chloro-5-[3-[(4-methylpiperazin-1-yl)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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Related Compounds

3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-fluoro-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide
CID 68948329
3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-methoxy-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide
CID 67005651
3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide
CID 68950444
3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-methoxy-3-[3-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide
CID 68949918
3-N-[[4-chloro-3-[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]-5-methylbenzene-1,3-dicarboxamide
CID 67008102
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
3-N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide
CID 68950039
2-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide
CID 68907114
N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]propanediamide
CID 154126589
2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide
CID 69012052
1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide
CID 69012088
1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide
CID 69012047

Frequently Asked Questions

What is the IUPAC name of 3-N-[[3-chloro-5-[3-[(4-methylpiperazin-1-yl)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 3-N-[[3-chloro-5-[3-[(4-methylpiperazin-1-yl)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 68952268) is 3-N-[[3-chloro-5-[3-[(4-methylpiperazin-1-yl)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 3-N-[[3-chloro-5-[3-[(4-methylpiperazin-1-yl)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 3-N-[[3-chloro-5-[3-[(4-methylpiperazin-1-yl)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)c1CN(Cc1cc(Cl)cc(-c2cccc(CN3CCN(C)CC3)c2)c1)C(=O)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-N-[[3-chloro-5-[3-[(4-methylpiperazin-1-yl)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 NSEWNVWQHLZVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51ClN8O3/c1-4-39-38(40(47-36-12-18-55-19-13-36)37-25-46-52(5-2)42(37)48-39)28-51(43(54)33-11-7-10-32(23-33)41(45)53)27-30-21-34(24-35(44)22-30)31-9-6-8-29(20-31)26-50-16-14-49(3)15-17-50/h6-11,20-25,36H,4-5,12-19,26-28H2,1-3H3,(H2,45,53)(H,47,48).
What are the key properties of 3-N-[[3-chloro-5-[3-[(4-methylpiperazin-1-yl)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?
3-N-[[3-chloro-5-[3-[(4-methylpiperazin-1-yl)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 763.39 g/mol, XLogP of 6.61, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[3-chloro-5-[3-[(4-methylpiperazin-1-yl)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 68952268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).