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

C30H34FN7O4 — CID 140784379

IUPACtert-butyl (3R)-3-[4-amino-3-[4-[[(2-fluoro-5-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(F)c(C(=O)NCc2ccc(-c3nn([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C30H34FN7O4/c1-30(2,3)42-29(40)37-13-5-6-20(16-37)38-27-24(26(32)34-17-35-27)25(36-38)19-9-7-18(8-10-19)15-33-28(39)22-14-21(41-4)11-12-23(22)31/h7-12,14,17,20H,5-6,13,15-16H2,1-4H3,(H,33,39)(H2,32,34,35)/t20-/m1/s1
InChIKeyULWGKOPBLJLDDN-HXUWFJFHSA-N
MW575.65 g/mol
LogP4.73
Rot. Bonds6

About 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

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 (PubChem CID 140784379) has the molecular formula C30H34FN7O4 and a molecular weight of 575.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-amino-3-[4-[[(2-fluoro-5-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID140784379
Molecular FormulaC30H34FN7O4
Molecular Weight575.65 g/mol
Exact Mass575.27
IUPAC Nametert-butyl (3R)-3-[4-amino-3-[4-[[(2-fluoro-5-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(F)c(C(=O)NCc2ccc(-c3nn([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C30H34FN7O4/c1-30(2,3)42-29(40)37-13-5-6-20(16-37)38-27-24(26(32)34-17-35-27)25(36-38)19-9-7-18(8-10-19)15-33-28(39)22-14-21(41-4)11-12-23(22)31/h7-12,14,17,20H,5-6,13,15-16H2,1-4H3,(H,33,39)(H2,32,34,35)/t20-/m1/s1
InChIKeyULWGKOPBLJLDDN-HXUWFJFHSA-N
XLogP4.73
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.65
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-[[(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-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]-2,5-difluorobenzamide
CID 118579114
(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
tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 71513574
tert-butyl (3R)-3-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 86714484
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(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-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is ULWGKOPBLJLDDN-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H34FN7O4/c1-30(2,3)42-29(40)37-13-5-6-20(16-37)38-27-24(26(32)34-17-35-27)25(36-38)19-9-7-18(8-10-19)15-33-28(39)22-14-21(41-4)11-12-23(22)31/h7-12,14,17,20H,5-6,13,15-16H2,1-4H3,(H,33,39)(H2,32,34,35)/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 575.65 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140784379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).