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

C45H56N8O4 — CID 67006315

IUPAC3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(OC)c(-c3cccc(CN4CCN[C@H](C)C4)c3)c2)c1
InChIInChI=1S/C45H56N8O4/c1-6-40-38(42(50-36-13-17-57-18-14-36)39-26-49-53(7-2)43(39)51-40)25-48-45(55)35-20-29(3)19-34(23-35)44(54)47-24-31-11-12-41(56-5)37(22-31)33-10-8-9-32(21-33)28-52-16-15-46-30(4)27-52/h8-12,19-23,26,30,36,46H,6-7,13-18,24-25,27-28H2,1-5H3,(H,47,54)(H,48,55)(H,50,51)/t30-/m1/s1
InChIKeyPAFYTKGTQHYMOQ-SSEXGKCCSA-N
MW773.00 g/mol
LogP6.24
Rot. Bonds14

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

3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide (PubChem CID 67006315) has the molecular formula C45H56N8O4 and a molecular weight of 773.00 g/mol. Its IUPAC name is 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide
PubChem CID67006315
Molecular FormulaC45H56N8O4
Molecular Weight773.00 g/mol
Exact Mass772.44
IUPAC Name3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(OC)c(-c3cccc(CN4CCN[C@H](C)C4)c3)c2)c1
InChIInChI=1S/C45H56N8O4/c1-6-40-38(42(50-36-13-17-57-18-14-36)39-26-49-53(7-2)43(39)51-40)25-48-45(55)35-20-29(3)19-34(23-35)44(54)47-24-31-11-12-41(56-5)37(22-31)33-10-8-9-32(21-33)28-52-16-15-46-30(4)27-52/h8-12,19-23,26,30,36,46H,6-7,13-18,24-25,27-28H2,1-5H3,(H,47,54)(H,48,55)(H,50,51)/t30-/m1/s1
InChIKeyPAFYTKGTQHYMOQ-SSEXGKCCSA-N
XLogP6.24
TPSA134.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.00
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide (CID 67006315) is 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(OC)c(-c3cccc(CN4CCN[C@H](C)C4)c3)c2)c1.
What is the InChIKey of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide?
The InChIKey is PAFYTKGTQHYMOQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C45H56N8O4/c1-6-40-38(42(50-36-13-17-57-18-14-36)39-26-49-53(7-2)43(39)51-40)25-48-45(55)35-20-29(3)19-34(23-35)44(54)47-24-31-11-12-41(56-5)37(22-31)33-10-8-9-32(21-33)28-52-16-15-46-30(4)27-52/h8-12,19-23,26,30,36,46H,6-7,13-18,24-25,27-28H2,1-5H3,(H,47,54)(H,48,55)(H,50,51)/t30-/m1/s1.
What are the key properties of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide?
3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide has a molecular weight of 773.00 g/mol, XLogP of 6.24, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 67006315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).