tert-butyl (3R)-3-[4-amino-3-[4-[[(3,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C31H37N7O3 — CID 138503424

IUPACtert-butyl (3R)-3-[4-amino-3-[4-[[(3,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCc1cc(C)cc(C(=O)NCc2ccc(-c3nn([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C31H37N7O3/c1-19-13-20(2)15-23(14-19)29(39)33-16-21-8-10-22(11-9-21)26-25-27(32)34-18-35-28(25)38(36-26)24-7-6-12-37(17-24)30(40)41-31(3,4)5/h8-11,13-15,18,24H,6-7,12,16-17H2,1-5H3,(H,33,39)(H2,32,34,35)/t24-/m1/s1
InChIKeyFWKAZVOWZAZEDK-XMMPIXPASA-N
MW555.68 g/mol
LogP5.19
Rot. Bonds5

About tert-butyl (3R)-3-[4-amino-3-[4-[[(3,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[4-amino-3-[4-[[(3,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 138503424) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-amino-3-[4-[[(3,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-amino-3-[4-[[(3,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID138503424
Molecular FormulaC31H37N7O3
Molecular Weight555.68 g/mol
Exact Mass555.30
IUPAC Nametert-butyl (3R)-3-[4-amino-3-[4-[[(3,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCc1cc(C)cc(C(=O)NCc2ccc(-c3nn([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C31H37N7O3/c1-19-13-20(2)15-23(14-19)29(39)33-16-21-8-10-22(11-9-21)26-25-27(32)34-18-35-28(25)38(36-26)24-7-6-12-37(17-24)30(40)41-31(3,4)5/h8-11,13-15,18,24H,6-7,12,16-17H2,1-5H3,(H,33,39)(H2,32,34,35)/t24-/m1/s1
InChIKeyFWKAZVOWZAZEDK-XMMPIXPASA-N
XLogP5.19
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (3R)-3-[4-amino-3-[4-[[(2-fluoro-5-methylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 140784475
tert-butyl (3R)-3-[4-amino-3-[4-[[(2-fluoro-5-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 140784379
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-dimethoxybenzamide
CID 118579053
tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 66990874
tert-butyl (3R)-3-[4-amino-3-(4-cyanophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 146519136
tert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 71513802
tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 71513574
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-dimethylbenzamide
CID 129118285
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-5-methylbenzamide
CID 118579124
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methylbenzamide
CID 118579109
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide
CID 118579240
tert-butyl (3R)-3-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 86714484

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-amino-3-[4-[[(3,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-amino-3-[4-[[(3,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 138503424) is tert-butyl (3R)-3-[4-amino-3-[4-[[(3,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-amino-3-[4-[[(3,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-amino-3-[4-[[(3,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is Cc1cc(C)cc(C(=O)NCc2ccc(-c3nn([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of tert-butyl (3R)-3-[4-amino-3-[4-[[(3,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is FWKAZVOWZAZEDK-XMMPIXPASA-N. The full InChI is InChI=1S/C31H37N7O3/c1-19-13-20(2)15-23(14-19)29(39)33-16-21-8-10-22(11-9-21)26-25-27(32)34-18-35-28(25)38(36-26)24-7-6-12-37(17-24)30(40)41-31(3,4)5/h8-11,13-15,18,24H,6-7,12,16-17H2,1-5H3,(H,33,39)(H2,32,34,35)/t24-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-amino-3-[4-[[(3,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[4-amino-3-[4-[[(3,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 555.68 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-amino-3-[4-[[(3,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 138503424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).