5-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile

C28H32ClN7O — CID 130271107

About 5-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile

5-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130271107) has the molecular formula C28H32ClN7O and a molecular weight of 518.07 g/mol. Its IUPAC name is 5-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 130271107
• Molecular Formula: C28H32ClN7O
• Molecular Weight: 518.07 g/mol
• Exact Mass: 517.24
• IUPAC Name: 5-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile
• SMILES: CCN1CCN(c2cc(OC)c(Nc3nccc(-c4cc(C#N)c5c(c4)C(C)(C)CN5)n3)cc2Cl)CC1
• InChI: InChI=1S/C28H32ClN7O/c1-5-35-8-10-36(11-9-35)24-15-25(37-4)23(14-21(24)29)34-27-31-7-6-22(33-27)18-12-19(16-30)26-20(13-18)28(2,3)17-32-26/h6-7,12-15,32H,5,8-11,17H2,1-4H3,(H,31,33,34)
• InChIKey: ATLAMXOJTYMPGP-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 89.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.07
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile?

The IUPAC name of 5-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile (CID 130271107) is 5-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile.

What is the SMILES notation for 5-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile?

The canonical SMILES for 5-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile is CCN1CCN(c2cc(OC)c(Nc3nccc(-c4cc(C#N)c5c(c4)C(C)(C)CN5)n3)cc2Cl)CC1.

What is the InChIKey of 5-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile?

The InChIKey is ATLAMXOJTYMPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O/c1-5-35-8-10-36(11-9-35)24-15-25(37-4)23(14-21(24)29)34-27-31-7-6-22(33-27)18-12-19(16-30)26-20(13-18)28(2,3)17-32-26/h6-7,12-15,32H,5,8-11,17H2,1-4H3,(H,31,33,34).

What are the key properties of 5-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile?

5-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 518.07 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130271107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).