7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine

C33H48N6O — CID 156857412

IUPAC7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine
SMILESCC.CC.CN1CCNCC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCCC1
InChIInChI=1S/C24H24N4O.C5H12N2.2C2H6/c25-23-22-21(15-28(24(22)27-16-26-23)18-7-3-1-4-8-18)17-11-13-20(14-12-17)29-19-9-5-2-6-10-19;1-7-4-2-6-3-5-7;2*1-2/h2,5-6,9-16,18H,1,3-4,7-8H2,(H2,25,26,27);6H,2-5H2,1H3;2*1-2H3
InChIKeyXYSHHEWGVVXQAS-UHFFFAOYSA-N
MW544.79 g/mol
LogP7.55
Rot. Bonds4

About 7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine

7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine (PubChem CID 156857412) has the molecular formula C33H48N6O and a molecular weight of 544.79 g/mol. Its IUPAC name is 7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine.

Molecular Properties

Compound Name7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine
PubChem CID156857412
Molecular FormulaC33H48N6O
Molecular Weight544.79 g/mol
Exact Mass544.39
IUPAC Name7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine
SMILESCC.CC.CN1CCNCC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCCC1
InChIInChI=1S/C24H24N4O.C5H12N2.2C2H6/c25-23-22-21(15-28(24(22)27-16-26-23)18-7-3-1-4-8-18)17-11-13-20(14-12-17)29-19-9-5-2-6-10-19;1-7-4-2-6-3-5-7;2*1-2/h2,5-6,9-16,18H,1,3-4,7-8H2,(H2,25,26,27);6H,2-5H2,1H3;2*1-2H3
InChIKeyXYSHHEWGVVXQAS-UHFFFAOYSA-N
XLogP7.55
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.79
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-[1-(1-methylpiperidin-3-yl)piperidin-4-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857198
7-[3-(4-methylpiperazin-1-yl)cyclopentyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10234440
tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 174760975
7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54434264
5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857280
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
CID 156857237
CID 156857237
[1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol
CID 22736412
N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
CID 175332411
5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 174761007
5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 21302940
8-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1,3-diazaspiro[4.5]decan-2-one
CID 22736177

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine?
The IUPAC name of 7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine (CID 156857412) is 7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine.
What is the SMILES notation for 7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine?
The canonical SMILES for 7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine is CC.CC.CN1CCNCC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCCC1.
What is the InChIKey of 7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine?
The InChIKey is XYSHHEWGVVXQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O.C5H12N2.2C2H6/c25-23-22-21(15-28(24(22)27-16-26-23)18-7-3-1-4-8-18)17-11-13-20(14-12-17)29-19-9-5-2-6-10-19;1-7-4-2-6-3-5-7;2*1-2/h2,5-6,9-16,18H,1,3-4,7-8H2,(H2,25,26,27);6H,2-5H2,1H3;2*1-2H3.
What are the key properties of 7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine?
7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine has a molecular weight of 544.79 g/mol, XLogP of 7.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine is sourced from PubChem (CID 156857412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).