methyl 4-[3-[4-amino-5-(8-methyl-2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazine-1-carboxylate

C32H33N7O2 — CID 59519375

IUPACmethyl 4-[3-[4-amino-5-(8-methyl-2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C2CC(n3cc(-c4ccc5ccc(-c6ccccc6)nc5c4C)c4c(N)ncnc43)C2)CC1
InChIInChI=1S/C32H33N7O2/c1-20-25(10-8-22-9-11-27(36-29(20)22)21-6-4-3-5-7-21)26-18-39(31-28(26)30(33)34-19-35-31)24-16-23(17-24)37-12-14-38(15-13-37)32(40)41-2/h3-11,18-19,23-24H,12-17H2,1-2H3,(H2,33,34,35)
InChIKeyRVLJXCUQIJRNBX-UHFFFAOYSA-N
MW547.66 g/mol
LogP5.29
Rot. Bonds4

About methyl 4-[3-[4-amino-5-(8-methyl-2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazine-1-carboxylate

methyl 4-[3-[4-amino-5-(8-methyl-2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazine-1-carboxylate (PubChem CID 59519375) has the molecular formula C32H33N7O2 and a molecular weight of 547.66 g/mol. Its IUPAC name is methyl 4-[3-[4-amino-5-(8-methyl-2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[4-amino-5-(8-methyl-2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazine-1-carboxylate
PubChem CID59519375
Molecular FormulaC32H33N7O2
Molecular Weight547.66 g/mol
Exact Mass547.27
IUPAC Namemethyl 4-[3-[4-amino-5-(8-methyl-2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C2CC(n3cc(-c4ccc5ccc(-c6ccccc6)nc5c4C)c4c(N)ncnc43)C2)CC1
InChIInChI=1S/C32H33N7O2/c1-20-25(10-8-22-9-11-27(36-29(20)22)21-6-4-3-5-7-21)26-18-39(31-28(26)30(33)34-19-35-31)24-16-23(17-24)37-12-14-38(15-13-37)32(40)41-2/h3-11,18-19,23-24H,12-17H2,1-2H3,(H2,33,34,35)
InChIKeyRVLJXCUQIJRNBX-UHFFFAOYSA-N
XLogP5.29
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[3-[4-amino-5-(8-methyl-2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone
CID 159863796
3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-methylcyclobutan-1-ol
CID 159690441
1-[[4-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]piperidine-4-carboxamide
CID 157263478
ethyl (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanoate
CID 131632969
7-[3-(4-methylpiperazin-1-yl)cyclopentyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10234440
ethyl (2R,4S)-4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 57001259
N-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide
CID 10142989
5-phenyl-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 54420151
[3-[4-amino-5-(2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylcyclohexa-1,3-diene-1-sulfonate
CID 130348754
7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54434264
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-chloro-6-methylbenzamide
CID 21303002
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59757863

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-amino-5-(8-methyl-2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[3-[4-amino-5-(8-methyl-2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazine-1-carboxylate (CID 59519375) is methyl 4-[3-[4-amino-5-(8-methyl-2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[4-amino-5-(8-methyl-2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[3-[4-amino-5-(8-methyl-2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazine-1-carboxylate is COC(=O)N1CCN(C2CC(n3cc(-c4ccc5ccc(-c6ccccc6)nc5c4C)c4c(N)ncnc43)C2)CC1.
What is the InChIKey of methyl 4-[3-[4-amino-5-(8-methyl-2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazine-1-carboxylate?
The InChIKey is RVLJXCUQIJRNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O2/c1-20-25(10-8-22-9-11-27(36-29(20)22)21-6-4-3-5-7-21)26-18-39(31-28(26)30(33)34-19-35-31)24-16-23(17-24)37-12-14-38(15-13-37)32(40)41-2/h3-11,18-19,23-24H,12-17H2,1-2H3,(H2,33,34,35).
What are the key properties of methyl 4-[3-[4-amino-5-(8-methyl-2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazine-1-carboxylate?
methyl 4-[3-[4-amino-5-(8-methyl-2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazine-1-carboxylate has a molecular weight of 547.66 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-amino-5-(8-methyl-2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazine-1-carboxylate is sourced from PubChem (CID 59519375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).