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

C22H21ClN4O — CID 19597385

IUPAC7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)n1cc(-c2ccc(Oc3ccccc3Cl)cc2)c2c(N)ncnc21
InChIInChI=1S/C22H21ClN4O/c1-22(2,3)27-12-16(19-20(24)25-13-26-21(19)27)14-8-10-15(11-9-14)28-18-7-5-4-6-17(18)23/h4-13H,1-3H3,(H2,24,25,26)
InChIKeyHMCARUYMUGYRHI-UHFFFAOYSA-N
MW392.89 g/mol
LogP5.88
Rot. Bonds3

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

7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 19597385) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is 7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID19597385
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)n1cc(-c2ccc(Oc3ccccc3Cl)cc2)c2c(N)ncnc21
InChIInChI=1S/C22H21ClN4O/c1-22(2,3)27-12-16(19-20(24)25-13-26-21(19)27)14-8-10-15(11-9-14)28-18-7-5-4-6-17(18)23/h4-13H,1-3H3,(H2,24,25,26)
InChIKeyHMCARUYMUGYRHI-UHFFFAOYSA-N
XLogP5.88
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.89
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 19597385) is 7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is CC(C)(C)n1cc(-c2ccc(Oc3ccccc3Cl)cc2)c2c(N)ncnc21.
What is the InChIKey of 7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HMCARUYMUGYRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O/c1-22(2,3)27-12-16(19-20(24)25-13-26-21(19)27)14-8-10-15(11-9-14)28-18-7-5-4-6-17(18)23/h4-13H,1-3H3,(H2,24,25,26).
What are the key properties of 7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 392.89 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 19597385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).