4-chloro-7-cyclopentyl-5-[4-(2-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidine

C24H22ClN3O2 — CID 19597389

IUPAC4-chloro-7-cyclopentyl-5-[4-(2-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidine
SMILESCOc1ccccc1Oc1ccc(-c2cn(C3CCCC3)c3ncnc(Cl)c23)cc1
InChIInChI=1S/C24H22ClN3O2/c1-29-20-8-4-5-9-21(20)30-18-12-10-16(11-13-18)19-14-28(17-6-2-3-7-17)24-22(19)23(25)26-15-27-24/h4-5,8-15,17H,2-3,6-7H2,1H3
InChIKeyKLTOBVNKNZMSIX-UHFFFAOYSA-N
MW419.91 g/mol
LogP6.67
Rot. Bonds5

About 4-chloro-7-cyclopentyl-5-[4-(2-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidine

4-chloro-7-cyclopentyl-5-[4-(2-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidine (PubChem CID 19597389) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is 4-chloro-7-cyclopentyl-5-[4-(2-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-7-cyclopentyl-5-[4-(2-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidine
PubChem CID19597389
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name4-chloro-7-cyclopentyl-5-[4-(2-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidine
SMILESCOc1ccccc1Oc1ccc(-c2cn(C3CCCC3)c3ncnc(Cl)c23)cc1
InChIInChI=1S/C24H22ClN3O2/c1-29-20-8-4-5-9-21(20)30-18-12-10-16(11-13-18)19-14-28(17-6-2-3-7-17)24-22(19)23(25)26-15-27-24/h4-5,8-15,17H,2-3,6-7H2,1H3
InChIKeyKLTOBVNKNZMSIX-UHFFFAOYSA-N
XLogP6.67
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-cyclopentyl-5-[4-(2-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-7-cyclopentyl-5-[4-(2-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidine (CID 19597389) is 4-chloro-7-cyclopentyl-5-[4-(2-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-7-cyclopentyl-5-[4-(2-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-7-cyclopentyl-5-[4-(2-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidine is COc1ccccc1Oc1ccc(-c2cn(C3CCCC3)c3ncnc(Cl)c23)cc1.
What is the InChIKey of 4-chloro-7-cyclopentyl-5-[4-(2-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidine?
The InChIKey is KLTOBVNKNZMSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-29-20-8-4-5-9-21(20)30-18-12-10-16(11-13-18)19-14-28(17-6-2-3-7-17)24-22(19)23(25)26-15-27-24/h4-5,8-15,17H,2-3,6-7H2,1H3.
What are the key properties of 4-chloro-7-cyclopentyl-5-[4-(2-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidine?
4-chloro-7-cyclopentyl-5-[4-(2-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidine has a molecular weight of 419.91 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-cyclopentyl-5-[4-(2-methoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 19597389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).