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

C23H24N4O2 — CID 19597465

IUPAC7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(Oc2ccc(-c3cn(C(C)(C)C)c4ncnc(N)c34)cc2)cc1
InChIInChI=1S/C23H24N4O2/c1-23(2,3)27-13-19(20-21(24)25-14-26-22(20)27)15-5-7-17(8-6-15)29-18-11-9-16(28-4)10-12-18/h5-14H,1-4H3,(H2,24,25,26)
InChIKeyNJSMJBCABAFTHE-UHFFFAOYSA-N
MW388.47 g/mol
LogP5.24
Rot. Bonds4

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

7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 19597465) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID19597465
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(Oc2ccc(-c3cn(C(C)(C)C)c4ncnc(N)c34)cc2)cc1
InChIInChI=1S/C23H24N4O2/c1-23(2,3)27-13-19(20-21(24)25-14-26-22(20)27)15-5-7-17(8-6-15)29-18-11-9-16(28-4)10-12-18/h5-14H,1-4H3,(H2,24,25,26)
InChIKeyNJSMJBCABAFTHE-UHFFFAOYSA-N
XLogP5.24
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 19597465) is 7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(Oc2ccc(-c3cn(C(C)(C)C)c4ncnc(N)c34)cc2)cc1.
What is the InChIKey of 7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NJSMJBCABAFTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-23(2,3)27-13-19(20-21(24)25-14-26-22(20)27)15-5-7-17(8-6-15)29-18-11-9-16(28-4)10-12-18/h5-14H,1-4H3,(H2,24,25,26).
What are the key properties of 7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 388.47 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 19597465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).