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

C30H34FN7O3 — CID 140784475

IUPACtert-butyl (3R)-3-[4-amino-3-[4-[[(2-fluoro-5-methylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCc1ccc(F)c(C(=O)NCc2ccc(-c3nn([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C30H34FN7O3/c1-18-7-12-23(31)22(14-18)28(39)33-15-19-8-10-20(11-9-19)25-24-26(32)34-17-35-27(24)38(36-25)21-6-5-13-37(16-21)29(40)41-30(2,3)4/h7-12,14,17,21H,5-6,13,15-16H2,1-4H3,(H,33,39)(H2,32,34,35)/t21-/m1/s1
InChIKeyVUXZAWMLJBSWIB-OAQYLSRUSA-N
MW559.65 g/mol
LogP5.03
Rot. Bonds5

About 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

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 (PubChem CID 140784475) has the molecular formula C30H34FN7O3 and a molecular weight of 559.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-amino-3-[4-[[(2-fluoro-5-methylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID140784475
Molecular FormulaC30H34FN7O3
Molecular Weight559.65 g/mol
Exact Mass559.27
IUPAC Nametert-butyl (3R)-3-[4-amino-3-[4-[[(2-fluoro-5-methylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCc1ccc(F)c(C(=O)NCc2ccc(-c3nn([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C30H34FN7O3/c1-18-7-12-23(31)22(14-18)28(39)33-15-19-8-10-20(11-9-19)25-24-26(32)34-17-35-27(24)38(36-25)21-6-5-13-37(16-21)29(40)41-30(2,3)4/h7-12,14,17,21H,5-6,13,15-16H2,1-4H3,(H,33,39)(H2,32,34,35)/t21-/m1/s1
InChIKeyVUXZAWMLJBSWIB-OAQYLSRUSA-N
XLogP5.03
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 55.03
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-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]-2-fluoro-5-methylbenzamide
CID 118579109
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
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide
CID 118579114
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
(3R)-3-[4-amino-3-[4-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118579181
(3R)-3-[4-amino-3-[4-[[(4-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118579035
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methylbenzenesulfonamide
CID 118401438
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
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,3-difluorobenzamide
CID 118579073

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(F)c(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-[[(2-fluoro-5-methylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is VUXZAWMLJBSWIB-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H34FN7O3/c1-18-7-12-23(31)22(14-18)28(39)33-15-19-8-10-20(11-9-19)25-24-26(32)34-17-35-27(24)38(36-25)21-6-5-13-37(16-21)29(40)41-30(2,3)4/h7-12,14,17,21H,5-6,13,15-16H2,1-4H3,(H,33,39)(H2,32,34,35)/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 559.65 g/mol, XLogP of 5.03, 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-[[(2-fluoro-5-methylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 140784475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).