ethyl (3R)-1-[3-amino-2-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate

C27H29FN6O3 — CID 93128084

IUPACethyl (3R)-1-[3-amino-2-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2nc(-c3ccc(OC)cc3F)c3c(N)n(Cc4ccccc4)nc3n2)C1
InChIInChI=1S/C27H29FN6O3/c1-3-37-26(35)18-10-7-13-33(16-18)27-30-23(20-12-11-19(36-2)14-21(20)28)22-24(29)34(32-25(22)31-27)15-17-8-5-4-6-9-17/h4-6,8-9,11-12,14,18H,3,7,10,13,15-16,29H2,1-2H3/t18-/m1/s1
InChIKeyIVMTZAVWEQZJLB-GOSISDBHSA-N
MW504.57 g/mol
LogP4.05
Rot. Bonds7

About ethyl (3R)-1-[3-amino-2-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate

ethyl (3R)-1-[3-amino-2-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate (PubChem CID 93128084) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is ethyl (3R)-1-[3-amino-2-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[3-amino-2-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate
PubChem CID93128084
Molecular FormulaC27H29FN6O3
Molecular Weight504.57 g/mol
Exact Mass504.23
IUPAC Nameethyl (3R)-1-[3-amino-2-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2nc(-c3ccc(OC)cc3F)c3c(N)n(Cc4ccccc4)nc3n2)C1
InChIInChI=1S/C27H29FN6O3/c1-3-37-26(35)18-10-7-13-33(16-18)27-30-23(20-12-11-19(36-2)14-21(20)28)22-24(29)34(32-25(22)31-27)15-17-8-5-4-6-9-17/h4-6,8-9,11-12,14,18H,3,7,10,13,15-16,29H2,1-2H3/t18-/m1/s1
InChIKeyIVMTZAVWEQZJLB-GOSISDBHSA-N
XLogP4.05
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (3R)-1-[3-amino-2-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667474
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667482
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42807732
2-benzyl-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807741
ethyl (3S)-1-[3-amino-4-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate
CID 93297628
ethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 42808169
2-benzyl-4-(2-fluorophenyl)-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 46133539
2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668430
2-benzyl-4-(3-fluorophenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42668786
ethyl 4-[3-amino-2-benzyl-4-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 42669080
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
2-benzyl-4-(3-fluorophenyl)-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42668785

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[3-amino-2-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[3-amino-2-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate (CID 93128084) is ethyl (3R)-1-[3-amino-2-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[3-amino-2-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[3-amino-2-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(c2nc(-c3ccc(OC)cc3F)c3c(N)n(Cc4ccccc4)nc3n2)C1.
What is the InChIKey of ethyl (3R)-1-[3-amino-2-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate?
The InChIKey is IVMTZAVWEQZJLB-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-3-37-26(35)18-10-7-13-33(16-18)27-30-23(20-12-11-19(36-2)14-21(20)28)22-24(29)34(32-25(22)31-27)15-17-8-5-4-6-9-17/h4-6,8-9,11-12,14,18H,3,7,10,13,15-16,29H2,1-2H3/t18-/m1/s1.
What are the key properties of ethyl (3R)-1-[3-amino-2-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate?
ethyl (3R)-1-[3-amino-2-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate has a molecular weight of 504.57 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[3-amino-2-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate is sourced from PubChem (CID 93128084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).