ethoxyethane;methyl N-[4-[4-amino-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]carbamate

C28H36N8O3 — CID 157124756

IUPACethoxyethane;methyl N-[4-[4-amino-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]carbamate
SMILESCCOCC.COC(=O)Nc1ccc(-c2nc(N)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
InChIInChI=1S/C24H26N8O2.C4H10O/c1-34-24(33)28-18-6-4-17(5-7-18)22-29-21(25)20-14-27-32(23(20)30-22)19-8-11-31(12-9-19)15-16-3-2-10-26-13-16;1-3-5-4-2/h2-7,10,13-14,19H,8-9,11-12,15H2,1H3,(H,28,33)(H2,25,29,30);3-4H2,1-2H3
InChIKeyAIJMSYJGSCMTJH-UHFFFAOYSA-N
MW532.65 g/mol
LogP4.53
Rot. Bonds7

About ethoxyethane;methyl N-[4-[4-amino-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]carbamate

ethoxyethane;methyl N-[4-[4-amino-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]carbamate (PubChem CID 157124756) has the molecular formula C28H36N8O3 and a molecular weight of 532.65 g/mol. Its IUPAC name is ethoxyethane;methyl N-[4-[4-amino-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]carbamate.

Molecular Properties

Compound Nameethoxyethane;methyl N-[4-[4-amino-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]carbamate
PubChem CID157124756
Molecular FormulaC28H36N8O3
Molecular Weight532.65 g/mol
Exact Mass532.29
IUPAC Nameethoxyethane;methyl N-[4-[4-amino-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]carbamate
SMILESCCOCC.COC(=O)Nc1ccc(-c2nc(N)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
InChIInChI=1S/C24H26N8O2.C4H10O/c1-34-24(33)28-18-6-4-17(5-7-18)22-29-21(25)20-14-27-32(23(20)30-22)19-8-11-31(12-9-19)15-16-3-2-10-26-13-16;1-3-5-4-2/h2-7,10,13-14,19H,8-9,11-12,15H2,1H3,(H,28,33)(H2,25,29,30);3-4H2,1-2H3
InChIKeyAIJMSYJGSCMTJH-UHFFFAOYSA-N
XLogP4.53
TPSA133.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl N-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
CID 91317445
4-[4-(2,6-dimethylmorpholin-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline
CID 72567288
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethoxyurea
CID 25196220
methyl N-[4-[1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
CID 91519991
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2-methoxyethyl)urea
CID 25195789
methyl N-[4-[1-[1-(dimethylcarbamoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
CID 91608568
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 25195893
1-[4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 25260914
methyl N-[4-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
CID 90953115
4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylbenzamide
CID 154330418
4-[1-(1-benzylpiperidin-4-yl)-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetic acid
CID 44550134
ethyl (2R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxylate
CID 122138928

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;methyl N-[4-[4-amino-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]carbamate?
The IUPAC name of ethoxyethane;methyl N-[4-[4-amino-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]carbamate (CID 157124756) is ethoxyethane;methyl N-[4-[4-amino-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]carbamate.
What is the SMILES notation for ethoxyethane;methyl N-[4-[4-amino-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]carbamate?
The canonical SMILES for ethoxyethane;methyl N-[4-[4-amino-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]carbamate is CCOCC.COC(=O)Nc1ccc(-c2nc(N)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1.
What is the InChIKey of ethoxyethane;methyl N-[4-[4-amino-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]carbamate?
The InChIKey is AIJMSYJGSCMTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O2.C4H10O/c1-34-24(33)28-18-6-4-17(5-7-18)22-29-21(25)20-14-27-32(23(20)30-22)19-8-11-31(12-9-19)15-16-3-2-10-26-13-16;1-3-5-4-2/h2-7,10,13-14,19H,8-9,11-12,15H2,1H3,(H,28,33)(H2,25,29,30);3-4H2,1-2H3.
What are the key properties of ethoxyethane;methyl N-[4-[4-amino-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]carbamate?
ethoxyethane;methyl N-[4-[4-amino-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]carbamate has a molecular weight of 532.65 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;methyl N-[4-[4-amino-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]carbamate is sourced from PubChem (CID 157124756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).