7-tert-butyl-5-[2-(3-chloro-4-phenoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C28H25ClN4O2 — CID 139894732

IUPAC7-tert-butyl-5-[2-(3-chloro-4-phenoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)n1cc(-c2ccccc2Oc2ccc(Oc3ccccc3)c(Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C28H25ClN4O2/c1-28(2,3)33-16-21(25-26(30)31-17-32-27(25)33)20-11-7-8-12-23(20)35-19-13-14-24(22(29)15-19)34-18-9-5-4-6-10-18/h4-17H,1-3H3,(H2,30,31,32)
InChIKeyLOCDMTZRGMAORX-UHFFFAOYSA-N
MW484.99 g/mol
LogP7.67
Rot. Bonds5

About 7-tert-butyl-5-[2-(3-chloro-4-phenoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-tert-butyl-5-[2-(3-chloro-4-phenoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 139894732) has the molecular formula C28H25ClN4O2 and a molecular weight of 484.99 g/mol. Its IUPAC name is 7-tert-butyl-5-[2-(3-chloro-4-phenoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-tert-butyl-5-[2-(3-chloro-4-phenoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID139894732
Molecular FormulaC28H25ClN4O2
Molecular Weight484.99 g/mol
Exact Mass484.17
IUPAC Name7-tert-butyl-5-[2-(3-chloro-4-phenoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)n1cc(-c2ccccc2Oc2ccc(Oc3ccccc3)c(Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C28H25ClN4O2/c1-28(2,3)33-16-21(25-26(30)31-17-32-27(25)33)20-11-7-8-12-23(20)35-19-13-14-24(22(29)15-19)34-18-9-5-4-6-10-18/h4-17H,1-3H3,(H2,30,31,32)
InChIKeyLOCDMTZRGMAORX-UHFFFAOYSA-N
XLogP7.67
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.99
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 19597385
7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 19597449
5-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxybenzamide
CID 19597381
2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide
CID 19597443
7-tert-butyl-5-(2-chloro-5-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 160814416
5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 21302940
4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenol
CID 152920189
3-[4-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]aniline
CID 141004998
5-benzyl-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine;ethane
CID 158005663
4-(3-chloro-4-phenoxyphenyl)but-3-yn-2-amine
CID 162491628
3-(2-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 130454662
4-N-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-N-methylbenzene-1,4-diamine
CID 19597480

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-[2-(3-chloro-4-phenoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-tert-butyl-5-[2-(3-chloro-4-phenoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 139894732) is 7-tert-butyl-5-[2-(3-chloro-4-phenoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-tert-butyl-5-[2-(3-chloro-4-phenoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-tert-butyl-5-[2-(3-chloro-4-phenoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is CC(C)(C)n1cc(-c2ccccc2Oc2ccc(Oc3ccccc3)c(Cl)c2)c2c(N)ncnc21.
What is the InChIKey of 7-tert-butyl-5-[2-(3-chloro-4-phenoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LOCDMTZRGMAORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O2/c1-28(2,3)33-16-21(25-26(30)31-17-32-27(25)33)20-11-7-8-12-23(20)35-19-13-14-24(22(29)15-19)34-18-9-5-4-6-10-18/h4-17H,1-3H3,(H2,30,31,32).
What are the key properties of 7-tert-butyl-5-[2-(3-chloro-4-phenoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-tert-butyl-5-[2-(3-chloro-4-phenoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 484.99 g/mol, XLogP of 7.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-5-[2-(3-chloro-4-phenoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 139894732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).