7-tert-butyl-5-[3-methoxy-4-(3-methylphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-tert-butyl-5-[4-(3-methoxyphenoxy)-3-methylphenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C48H52N8O4 — CID 70287545

About 7-tert-butyl-5-[3-methoxy-4-(3-methylphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-tert-butyl-5-[4-(3-methoxyphenoxy)-3-methylphenyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-tert-butyl-5-[3-methoxy-4-(3-methylphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-tert-butyl-5-[4-(3-methoxyphenoxy)-3-methylphenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 70287545) has the molecular formula C48H52N8O4 and a molecular weight of 805.00 g/mol. Its IUPAC name is 7-tert-butyl-5-[3-methoxy-4-(3-methylphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-tert-butyl-5-[4-(3-methoxyphenoxy)-3-methylphenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-tert-butyl-5-[3-methoxy-4-(3-methylphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-tert-butyl-5-[4-(3-methoxyphenoxy)-3-methylphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 70287545
• Molecular Formula: C48H52N8O4
• Molecular Weight: 805.00 g/mol
• Exact Mass: 804.41
• IUPAC Name: 7-tert-butyl-5-[3-methoxy-4-(3-methylphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-tert-butyl-5-[4-(3-methoxyphenoxy)-3-methylphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: COc1cc(-c2cn(C(C)(C)C)c3ncnc(N)c23)ccc1Oc1cccc(C)c1.COc1cccc(Oc2ccc(-c3cn(C(C)(C)C)c4ncnc(N)c34)cc2C)c1
• InChI: InChI=1S/2C24H26N4O2/c1-15-11-16(9-10-20(15)30-18-8-6-7-17(12-18)29-5)19-13-28(24(2,3)4)23-21(19)22(25)26-14-27-23;1-15-7-6-8-17(11-15)30-19-10-9-16(12-20(19)29-5)18-13-28(24(2,3)4)23-21(18)22(25)26-14-27-23/h2*6-14H,1-5H3,(H2,25,26,27)
• InChIKey: XIIJCFVBXHHRSY-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 150.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.00
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-[3-methoxy-4-(3-methylphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-tert-butyl-5-[4-(3-methoxyphenoxy)-3-methylphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-tert-butyl-5-[3-methoxy-4-(3-methylphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-tert-butyl-5-[4-(3-methoxyphenoxy)-3-methylphenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 70287545) is 7-tert-butyl-5-[3-methoxy-4-(3-methylphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-tert-butyl-5-[4-(3-methoxyphenoxy)-3-methylphenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-tert-butyl-5-[3-methoxy-4-(3-methylphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-tert-butyl-5-[4-(3-methoxyphenoxy)-3-methylphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-tert-butyl-5-[3-methoxy-4-(3-methylphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-tert-butyl-5-[4-(3-methoxyphenoxy)-3-methylphenyl]pyrrolo[2,3-d]pyrimidin-4-amine is COc1cc(-c2cn(C(C)(C)C)c3ncnc(N)c23)ccc1Oc1cccc(C)c1.COc1cccc(Oc2ccc(-c3cn(C(C)(C)C)c4ncnc(N)c34)cc2C)c1.

What is the InChIKey of 7-tert-butyl-5-[3-methoxy-4-(3-methylphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-tert-butyl-5-[4-(3-methoxyphenoxy)-3-methylphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is XIIJCFVBXHHRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H26N4O2/c1-15-11-16(9-10-20(15)30-18-8-6-7-17(12-18)29-5)19-13-28(24(2,3)4)23-21(19)22(25)26-14-27-23;1-15-7-6-8-17(11-15)30-19-10-9-16(12-20(19)29-5)18-13-28(24(2,3)4)23-21(18)22(25)26-14-27-23/h2*6-14H,1-5H3,(H2,25,26,27).

What are the key properties of 7-tert-butyl-5-[3-methoxy-4-(3-methylphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-tert-butyl-5-[4-(3-methoxyphenoxy)-3-methylphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

7-tert-butyl-5-[3-methoxy-4-(3-methylphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-tert-butyl-5-[4-(3-methoxyphenoxy)-3-methylphenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 805.00 g/mol, XLogP of 11.09, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-5-[3-methoxy-4-(3-methylphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-tert-butyl-5-[4-(3-methoxyphenoxy)-3-methylphenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 70287545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).