2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1,1-dimethylpyrazol-1-ium-3-yl)-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine

C30H33ClN9O+ — CID 123343948

About 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1,1-dimethylpyrazol-1-ium-3-yl)-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine

2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1,1-dimethylpyrazol-1-ium-3-yl)-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 123343948) has the molecular formula C30H33ClN9O+ and a molecular weight of 571.11 g/mol. Its IUPAC name is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1,1-dimethylpyrazol-1-ium-3-yl)-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1,1-dimethylpyrazol-1-ium-3-yl)-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine
• PubChem CID: 123343948
• Molecular Formula: C30H33ClN9O+
• Molecular Weight: 571.11 g/mol
• Exact Mass: 570.25
• IUPAC Name: 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1,1-dimethylpyrazol-1-ium-3-yl)-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine
• SMILES: Cc1cc2c(Cl)c(Oc3nc(NC4=N[N+](C)(C)C(C5CC5)=C4)cc(N4CCN(c5cccnc5)CC4)n3)ccc2[nH]1
• InChI: InChI=1S/C30H33ClN9O/c1-19-15-22-23(33-19)8-9-25(29(22)31)41-30-35-26(34-27-16-24(20-6-7-20)40(2,3)37-27)17-28(36-30)39-13-11-38(12-14-39)21-5-4-10-32-18-21/h4-5,8-10,15-18,20,33H,6-7,11-14H2,1-3H3,(H,34,35,36,37)/q+1
• InChIKey: LRUKRJBZOJDXLQ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 94.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.11
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1,1-dimethylpyrazol-1-ium-3-yl)-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine?

The IUPAC name of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1,1-dimethylpyrazol-1-ium-3-yl)-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine (CID 123343948) is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1,1-dimethylpyrazol-1-ium-3-yl)-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine.

What is the SMILES notation for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1,1-dimethylpyrazol-1-ium-3-yl)-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine?

The canonical SMILES for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1,1-dimethylpyrazol-1-ium-3-yl)-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine is Cc1cc2c(Cl)c(Oc3nc(NC4=N[N+](C)(C)C(C5CC5)=C4)cc(N4CCN(c5cccnc5)CC4)n3)ccc2[nH]1.

What is the InChIKey of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1,1-dimethylpyrazol-1-ium-3-yl)-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine?

The InChIKey is LRUKRJBZOJDXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN9O/c1-19-15-22-23(33-19)8-9-25(29(22)31)41-30-35-26(34-27-16-24(20-6-7-20)40(2,3)37-27)17-28(36-30)39-13-11-38(12-14-39)21-5-4-10-32-18-21/h4-5,8-10,15-18,20,33H,6-7,11-14H2,1-3H3,(H,34,35,36,37)/q+1.

What are the key properties of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1,1-dimethylpyrazol-1-ium-3-yl)-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine?

2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1,1-dimethylpyrazol-1-ium-3-yl)-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 571.11 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1,1-dimethylpyrazol-1-ium-3-yl)-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 123343948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).