2-chloro-4-[6-[2-(7-chloro-2,5-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid

C26H26Cl2N4O2 — CID 156760114

IUPAC2-chloro-4-[6-[2-(7-chloro-2,5-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid
SMILESCCCc1cc(-c2cc(NCCn3c(C)cc4cc(C)cc(Cl)c43)ncn2)cc(Cl)c1C(=O)O
InChIInChI=1S/C26H26Cl2N4O2/c1-4-5-17-11-18(12-20(27)24(17)26(33)34)22-13-23(31-14-30-22)29-6-7-32-16(3)10-19-8-15(2)9-21(28)25(19)32/h8-14H,4-7H2,1-3H3,(H,33,34)(H,29,30,31)
InChIKeyDNMJBSZLYKXNDF-UHFFFAOYSA-N
MW497.43 g/mol
LogP6.78
Rot. Bonds8

About 2-chloro-4-[6-[2-(7-chloro-2,5-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid

2-chloro-4-[6-[2-(7-chloro-2,5-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid (PubChem CID 156760114) has the molecular formula C26H26Cl2N4O2 and a molecular weight of 497.43 g/mol. Its IUPAC name is 2-chloro-4-[6-[2-(7-chloro-2,5-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-[6-[2-(7-chloro-2,5-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid
PubChem CID156760114
Molecular FormulaC26H26Cl2N4O2
Molecular Weight497.43 g/mol
Exact Mass496.14
IUPAC Name2-chloro-4-[6-[2-(7-chloro-2,5-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid
SMILESCCCc1cc(-c2cc(NCCn3c(C)cc4cc(C)cc(Cl)c43)ncn2)cc(Cl)c1C(=O)O
InChIInChI=1S/C26H26Cl2N4O2/c1-4-5-17-11-18(12-20(27)24(17)26(33)34)22-13-23(31-14-30-22)29-6-7-32-16(3)10-19-8-15(2)9-21(28)25(19)32/h8-14H,4-7H2,1-3H3,(H,33,34)(H,29,30,31)
InChIKeyDNMJBSZLYKXNDF-UHFFFAOYSA-N
XLogP6.78
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[6-[2-(7-chloro-2,5-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid?
The IUPAC name of 2-chloro-4-[6-[2-(7-chloro-2,5-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid (CID 156760114) is 2-chloro-4-[6-[2-(7-chloro-2,5-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid.
What is the SMILES notation for 2-chloro-4-[6-[2-(7-chloro-2,5-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid?
The canonical SMILES for 2-chloro-4-[6-[2-(7-chloro-2,5-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid is CCCc1cc(-c2cc(NCCn3c(C)cc4cc(C)cc(Cl)c43)ncn2)cc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-4-[6-[2-(7-chloro-2,5-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid?
The InChIKey is DNMJBSZLYKXNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O2/c1-4-5-17-11-18(12-20(27)24(17)26(33)34)22-13-23(31-14-30-22)29-6-7-32-16(3)10-19-8-15(2)9-21(28)25(19)32/h8-14H,4-7H2,1-3H3,(H,33,34)(H,29,30,31).
What are the key properties of 2-chloro-4-[6-[2-(7-chloro-2,5-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid?
2-chloro-4-[6-[2-(7-chloro-2,5-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid has a molecular weight of 497.43 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[6-[2-(7-chloro-2,5-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-6-propylbenzoic acid is sourced from PubChem (CID 156760114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).