2-[4-carbamoyl-1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2H-pyridin-6-yl]-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-4-carboxamide

C44H56N12O4 — CID 25065601

IUPAC2-[4-carbamoyl-1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2H-pyridin-6-yl]-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-4-carboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccnc(C2=CC(C(N)=O)=CCN2Cc2c(CC)nc3c(cnn3CC)c2NC2CCOCC2)c1
InChIInChI=1S/C44H56N12O4/c1-5-35-31(39(50-29-11-17-59-18-12-29)32-24-48-55(7-3)42(32)52-35)23-47-44(58)28-9-15-46-37(21-28)38-22-27(41(45)57)10-16-54(38)26-34-36(6-2)53-43-33(25-49-56(43)8-4)40(34)51-30-13-19-60-20-14-30/h9-10,15,21-22,24-25,29-30H,5-8,11-14,16-20,23,26H2,1-4H3,(H2,45,57)(H,47,58)(H,50,52)(H,51,53)
InChIKeyZYCWMTLCHXUCST-UHFFFAOYSA-N
MW817.01 g/mol
LogP5.12
Rot. Bonds15

About 2-[4-carbamoyl-1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2H-pyridin-6-yl]-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-4-carboxamide

2-[4-carbamoyl-1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2H-pyridin-6-yl]-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-4-carboxamide (PubChem CID 25065601) has the molecular formula C44H56N12O4 and a molecular weight of 817.01 g/mol. Its IUPAC name is 2-[4-carbamoyl-1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2H-pyridin-6-yl]-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[4-carbamoyl-1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2H-pyridin-6-yl]-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-4-carboxamide
PubChem CID25065601
Molecular FormulaC44H56N12O4
Molecular Weight817.01 g/mol
Exact Mass816.45
IUPAC Name2-[4-carbamoyl-1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2H-pyridin-6-yl]-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-4-carboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccnc(C2=CC(C(N)=O)=CCN2Cc2c(CC)nc3c(cnn3CC)c2NC2CCOCC2)c1
InChIInChI=1S/C44H56N12O4/c1-5-35-31(39(50-29-11-17-59-18-12-29)32-24-48-55(7-3)42(32)52-35)23-47-44(58)28-9-15-46-37(21-28)38-22-27(41(45)57)10-16-54(38)26-34-36(6-2)53-43-33(25-49-56(43)8-4)40(34)51-30-13-19-60-20-14-30/h9-10,15,21-22,24-25,29-30H,5-8,11-14,16-20,23,26H2,1-4H3,(H2,45,57)(H,47,58)(H,50,52)(H,51,53)
InChIKeyZYCWMTLCHXUCST-UHFFFAOYSA-N
XLogP5.12
TPSA192.26 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.01
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-[4-carbamoyl-1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2H-pyridin-6-yl]-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-4-carboxamide with MolForge

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Related Compounds

1-(4-{4-Morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1h-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
CID 44182308
1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo(3,4-b)pyridine-5-carboxamide
CID 9821178
Pyrazolo pyrimidine, 5v
CID 44520825
Jqez5
CID 121322599
(R)-N-(1-Benzyl-1H-pyrazol-4-yl)-9-methyl-6-oxo-6,7,8,9-tetrahydropyrido[3',2':4,5]pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 53230343
7-[5-Methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 122604256
(R)-3-Methyl-7-(5-methyl-2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)-2-((6-methylpyridin-2-yl)methyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one
CID 122604287
(3R)-3-(methoxymethyl)-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 122604308
(3S)-3-methyl-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 122604354
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2-pyridin-3-ylpiperazin-1-yl]ethanone
CID 130363082
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-pyridin-3-ylpiperazin-1-yl]ethanone
CID 130363172
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-phenylpiperazin-1-yl]ethanone
CID 130363215

Frequently Asked Questions

What is the IUPAC name of 2-[4-carbamoyl-1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2H-pyridin-6-yl]-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[4-carbamoyl-1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2H-pyridin-6-yl]-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-4-carboxamide (CID 25065601) is 2-[4-carbamoyl-1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2H-pyridin-6-yl]-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[4-carbamoyl-1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2H-pyridin-6-yl]-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[4-carbamoyl-1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2H-pyridin-6-yl]-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-4-carboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccnc(C2=CC(C(N)=O)=CCN2Cc2c(CC)nc3c(cnn3CC)c2NC2CCOCC2)c1.
What is the InChIKey of 2-[4-carbamoyl-1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2H-pyridin-6-yl]-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-4-carboxamide?
The InChIKey is ZYCWMTLCHXUCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N12O4/c1-5-35-31(39(50-29-11-17-59-18-12-29)32-24-48-55(7-3)42(32)52-35)23-47-44(58)28-9-15-46-37(21-28)38-22-27(41(45)57)10-16-54(38)26-34-36(6-2)53-43-33(25-49-56(43)8-4)40(34)51-30-13-19-60-20-14-30/h9-10,15,21-22,24-25,29-30H,5-8,11-14,16-20,23,26H2,1-4H3,(H2,45,57)(H,47,58)(H,50,52)(H,51,53).
What are the key properties of 2-[4-carbamoyl-1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2H-pyridin-6-yl]-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-4-carboxamide?
2-[4-carbamoyl-1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2H-pyridin-6-yl]-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-4-carboxamide has a molecular weight of 817.01 g/mol, XLogP of 5.12, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-carbamoyl-1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2H-pyridin-6-yl]-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 25065601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).