1-ethyl-3-[1-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-4-yl]-N-(oxan-4-yl)-6-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridin-4-amine

C50H64N10O2 — CID 91511596

IUPAC1-ethyl-3-[1-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-4-yl]-N-(oxan-4-yl)-6-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridin-4-amine
SMILESCCn1ncc2c(NC3CCOCC3)c(CN3CCC(c4nn(CC)c5nc(-c6ccccc6)c(CN6CCC(c7ccccc7)CC6)c(NC6CCOCC6)c45)CC3)cnc21
InChIInChI=1S/C50H64N10O2/c1-3-59-49-42(32-52-59)46(53-40-19-27-61-28-20-40)39(31-51-49)33-57-25-17-38(18-26-57)47-44-48(54-41-21-29-62-30-22-41)43(34-58-23-15-36(16-24-58)35-11-7-5-8-12-35)45(37-13-9-6-10-14-37)55-50(44)60(4-2)56-47/h5-14,31-32,36,38,40-41H,3-4,15-30,33-34H2,1-2H3,(H,51,53)(H,54,55)
InChIKeyAUCHFIFUIQCOSN-UHFFFAOYSA-N
MW837.13 g/mol
LogP8.82
Rot. Bonds13

About 1-ethyl-3-[1-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-4-yl]-N-(oxan-4-yl)-6-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridin-4-amine

1-ethyl-3-[1-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-4-yl]-N-(oxan-4-yl)-6-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridin-4-amine (PubChem CID 91511596) has the molecular formula C50H64N10O2 and a molecular weight of 837.13 g/mol. Its IUPAC name is 1-ethyl-3-[1-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-4-yl]-N-(oxan-4-yl)-6-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridin-4-amine.

Molecular Properties

Compound Name1-ethyl-3-[1-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-4-yl]-N-(oxan-4-yl)-6-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridin-4-amine
PubChem CID91511596
Molecular FormulaC50H64N10O2
Molecular Weight837.13 g/mol
Exact Mass836.52
IUPAC Name1-ethyl-3-[1-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-4-yl]-N-(oxan-4-yl)-6-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridin-4-amine
SMILESCCn1ncc2c(NC3CCOCC3)c(CN3CCC(c4nn(CC)c5nc(-c6ccccc6)c(CN6CCC(c7ccccc7)CC6)c(NC6CCOCC6)c45)CC3)cnc21
InChIInChI=1S/C50H64N10O2/c1-3-59-49-42(32-52-59)46(53-40-19-27-61-28-20-40)39(31-51-49)33-57-25-17-38(18-26-57)47-44-48(54-41-21-29-62-30-22-41)43(34-58-23-15-36(16-24-58)35-11-7-5-8-12-35)45(37-13-9-6-10-14-37)55-50(44)60(4-2)56-47/h5-14,31-32,36,38,40-41H,3-4,15-30,33-34H2,1-2H3,(H,51,53)(H,54,55)
InChIKeyAUCHFIFUIQCOSN-UHFFFAOYSA-N
XLogP8.82
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.13
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-ethyl-3-[1-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-4-yl]-N-(oxan-4-yl)-6-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridin-4-amine with MolForge

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Related Compounds

1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 13
CID 44233160
Pyrazolo pyrimidine, 25
CID 44233640
Vabametkib
CID 73504719
1-{1-[4-(3-phenyl-5-pyrimidin-2-ylpyridin-2-yl)benzyl]piperidin-4-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11191934
1-[1-({4-[3-phenyl-5-(pyridin-2-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11249673
1-[1-({4-[3-phenyl-5-(1H-1,2,4-triazol-3-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11421183
7-{4-[(4-{4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl}piperidin-1-yl)methyl]phenyl}-6-phenylpyrido[2,3-d]pyrimidin-4-amine
CID 11556452
Pyrazolo pyrimidine, 5k
CID 25196900
Wye-687
CID 25229450
4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-yl]morpholine
CID 25229526
Pyrazolo pyrimidine, 7
CID 44232914

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-4-yl]-N-(oxan-4-yl)-6-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridin-4-amine?
The IUPAC name of 1-ethyl-3-[1-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-4-yl]-N-(oxan-4-yl)-6-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridin-4-amine (CID 91511596) is 1-ethyl-3-[1-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-4-yl]-N-(oxan-4-yl)-6-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridin-4-amine.
What is the SMILES notation for 1-ethyl-3-[1-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-4-yl]-N-(oxan-4-yl)-6-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridin-4-amine?
The canonical SMILES for 1-ethyl-3-[1-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-4-yl]-N-(oxan-4-yl)-6-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridin-4-amine is CCn1ncc2c(NC3CCOCC3)c(CN3CCC(c4nn(CC)c5nc(-c6ccccc6)c(CN6CCC(c7ccccc7)CC6)c(NC6CCOCC6)c45)CC3)cnc21.
What is the InChIKey of 1-ethyl-3-[1-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-4-yl]-N-(oxan-4-yl)-6-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridin-4-amine?
The InChIKey is AUCHFIFUIQCOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64N10O2/c1-3-59-49-42(32-52-59)46(53-40-19-27-61-28-20-40)39(31-51-49)33-57-25-17-38(18-26-57)47-44-48(54-41-21-29-62-30-22-41)43(34-58-23-15-36(16-24-58)35-11-7-5-8-12-35)45(37-13-9-6-10-14-37)55-50(44)60(4-2)56-47/h5-14,31-32,36,38,40-41H,3-4,15-30,33-34H2,1-2H3,(H,51,53)(H,54,55).
What are the key properties of 1-ethyl-3-[1-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-4-yl]-N-(oxan-4-yl)-6-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridin-4-amine?
1-ethyl-3-[1-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-4-yl]-N-(oxan-4-yl)-6-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridin-4-amine has a molecular weight of 837.13 g/mol, XLogP of 8.82, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidin-4-yl]-N-(oxan-4-yl)-6-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]pyrazolo[5,4-b]pyridin-4-amine is sourced from PubChem (CID 91511596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).