tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

C29H33N5O3 — CID 90150186

IUPACtert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H33N5O3/c1-19-24(20-10-12-23(13-11-20)36-22-8-6-5-7-9-22)25-26(30)31-18-32-27(25)34(19)21-14-16-33(17-15-21)28(35)37-29(2,3)4/h5-13,18,21H,14-17H2,1-4H3,(H2,30,31,32)
InChIKeyFORBBZHGPNHYOM-UHFFFAOYSA-N
MW499.62 g/mol
LogP6.35
Rot. Bonds4

About tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 90150186) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID90150186
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Nametert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H33N5O3/c1-19-24(20-10-12-23(13-11-20)36-22-8-6-5-7-9-22)25-26(30)31-18-32-27(25)34(19)21-14-16-33(17-15-21)28(35)37-29(2,3)4/h5-13,18,21H,14-17H2,1-4H3,(H2,30,31,32)
InChIKeyFORBBZHGPNHYOM-UHFFFAOYSA-N
XLogP6.35
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 90150333
tert-butyl (3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 90150279
tert-butyl 3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 123323179
tert-butyl 4-[2-[4-amino-7-(oxolan-3-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidine-1-carboxylate
CID 163376260
6-methyl-5-(4-phenoxyphenyl)-7-pyrrolidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 90150400
3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol
CID 163376647
tert-butyl 3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 90150285
tert-butyl (3S,4R)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
CID 126455519
3-[4-amino-6-carbamoyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylic acid
CID 90150392
tert-butyl 8-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[4.5]decane-2-carboxylate
CID 167206919
tert-butyl 4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidine-1-carboxylate
CID 155345344
tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903986

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 90150186) is tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is FORBBZHGPNHYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-19-24(20-10-12-23(13-11-20)36-22-8-6-5-7-9-22)25-26(30)31-18-32-27(25)34(19)21-14-16-33(17-15-21)28(35)37-29(2,3)4/h5-13,18,21H,14-17H2,1-4H3,(H2,30,31,32).
What are the key properties of tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 499.62 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90150186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).