4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide

C38H56N14O5 — CID 25064784

IUPAC4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCN(C(N)=O)CC2)c1CNC(=O)COCC(=O)NCc1c(CC)nc2c(cnn2CC)c1NC1CCN(C(N)=O)CC1
InChIInChI=1S/C38H56N14O5/c1-5-29-25(33(27-19-43-51(7-3)35(27)47-29)45-23-9-13-49(14-10-23)37(39)55)17-41-31(53)21-57-22-32(54)42-18-26-30(6-2)48-36-28(20-44-52(36)8-4)34(26)46-24-11-15-50(16-12-24)38(40)56/h19-20,23-24H,5-18,21-22H2,1-4H3,(H2,39,55)(H2,40,56)(H,41,53)(H,42,54)(H,45,47)(H,46,48)
InChIKeyDTTLVIHYMNINKY-UHFFFAOYSA-N
MW788.96 g/mol
LogP2.20
Rot. Bonds16

About 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide

4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide (PubChem CID 25064784) has the molecular formula C38H56N14O5 and a molecular weight of 788.96 g/mol. Its IUPAC name is 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide
PubChem CID25064784
Molecular FormulaC38H56N14O5
Molecular Weight788.96 g/mol
Exact Mass788.46
IUPAC Name4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCN(C(N)=O)CC2)c1CNC(=O)COCC(=O)NCc1c(CC)nc2c(cnn2CC)c1NC1CCN(C(N)=O)CC1
InChIInChI=1S/C38H56N14O5/c1-5-29-25(33(27-19-43-51(7-3)35(27)47-29)45-23-9-13-49(14-10-23)37(39)55)17-41-31(53)21-57-22-32(54)42-18-26-30(6-2)48-36-28(20-44-52(36)8-4)34(26)46-24-11-15-50(16-12-24)38(40)56/h19-20,23-24H,5-18,21-22H2,1-4H3,(H2,39,55)(H2,40,56)(H,41,53)(H,42,54)(H,45,47)(H,46,48)
InChIKeyDTTLVIHYMNINKY-UHFFFAOYSA-N
XLogP2.20
TPSA245.57 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.96
LogP ≤ 52.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide?
The IUPAC name of 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide (CID 25064784) is 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide.
What is the SMILES notation for 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide?
The canonical SMILES for 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide is CCc1nc2c(cnn2CC)c(NC2CCN(C(N)=O)CC2)c1CNC(=O)COCC(=O)NCc1c(CC)nc2c(cnn2CC)c1NC1CCN(C(N)=O)CC1.
What is the InChIKey of 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide?
The InChIKey is DTTLVIHYMNINKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N14O5/c1-5-29-25(33(27-19-43-51(7-3)35(27)47-29)45-23-9-13-49(14-10-23)37(39)55)17-41-31(53)21-57-22-32(54)42-18-26-30(6-2)48-36-28(20-44-52(36)8-4)34(26)46-24-11-15-50(16-12-24)38(40)56/h19-20,23-24H,5-18,21-22H2,1-4H3,(H2,39,55)(H2,40,56)(H,41,53)(H,42,54)(H,45,47)(H,46,48).
What are the key properties of 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide?
4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide has a molecular weight of 788.96 g/mol, XLogP of 2.20, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[2-[2-[[4-[(1-carbamoylpiperidin-4-yl)amino]-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methylamino]-2-oxoethoxy]acetyl]amino]methyl]-1,6-diethylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 25064784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).