5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine

C30H36N6O — CID 156857280

IUPAC5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(Oc2ccc(-c3cn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2)cc1
InChIInChI=1S/C30H36N6O/c1-21-3-11-25(12-4-21)37-26-13-5-22(6-14-26)27-19-36(30-28(27)29(31)32-20-33-30)24-9-7-23(8-10-24)35-17-15-34(2)16-18-35/h3-6,11-14,19-20,23-24H,7-10,15-18H2,1-2H3,(H2,31,32,33)
InChIKeyWYAZNUIAMDXGJS-UHFFFAOYSA-N
MW496.66 g/mol
LogP5.51
Rot. Bonds5

About 5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine

5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 156857280) has the molecular formula C30H36N6O and a molecular weight of 496.66 g/mol. Its IUPAC name is 5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID156857280
Molecular FormulaC30H36N6O
Molecular Weight496.66 g/mol
Exact Mass496.30
IUPAC Name5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(Oc2ccc(-c3cn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2)cc1
InChIInChI=1S/C30H36N6O/c1-21-3-11-25(12-4-21)37-26-13-5-22(6-14-26)27-19-36(30-28(27)29(31)32-20-33-30)24-9-7-23(8-10-24)35-17-15-34(2)16-18-35/h3-6,11-14,19-20,23-24H,7-10,15-18H2,1-2H3,(H2,31,32,33)
InChIKeyWYAZNUIAMDXGJS-UHFFFAOYSA-N
XLogP5.51
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[3-(4-methylpiperazin-1-yl)cyclopentyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10234440
5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 21302940
7-[1-(1-methylpiperidin-3-yl)piperidin-4-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857198
acetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 86589013
7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine
CID 156857412
acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde
CID 86589014
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4-chloro-5-methylquinazolin-2-amine
CID 87995880
7-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 22736348
N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
CID 175332411
tert-butyl N-[2-[2-[2-[4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate
CID 155437476
[1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol
CID 22736412
CID 156857237
CID 156857237

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 156857280) is 5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(Oc2ccc(-c3cn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2)cc1.
What is the InChIKey of 5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WYAZNUIAMDXGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O/c1-21-3-11-25(12-4-21)37-26-13-5-22(6-14-26)27-19-36(30-28(27)29(31)32-20-33-30)24-9-7-23(8-10-24)35-17-15-34(2)16-18-35/h3-6,11-14,19-20,23-24H,7-10,15-18H2,1-2H3,(H2,31,32,33).
What are the key properties of 5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine?
5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 496.66 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 156857280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).