(2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]methanol

C27H32Cl2F3N7O3 — CID 162561585

About (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]methanol

(2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]methanol (PubChem CID 162561585) has the molecular formula C27H32Cl2F3N7O3 and a molecular weight of 630.50 g/mol. Its IUPAC name is (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]methanol.

Molecular Properties

• Compound Name: (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]methanol
• PubChem CID: 162561585
• Molecular Formula: C27H32Cl2F3N7O3
• Molecular Weight: 630.50 g/mol
• Exact Mass: 629.19
• IUPAC Name: (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]methanol
• SMILES: CCN1CCN(Cc2ccc(Nc3cc(NC(O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C27H32Cl2F3N7O3/c1-4-38-7-9-39(10-8-38)14-16-5-6-17(11-18(16)27(30,31)32)35-21-13-22(34-15-33-21)36-26(40)37-25-23(28)19(41-2)12-20(42-3)24(25)29/h5-6,11-13,15,26,37,40H,4,7-10,14H2,1-3H3,(H2,33,34,35,36)
• InChIKey: SCMCZMOSWXPLGD-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 107.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.50
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]methanol?

The IUPAC name of (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]methanol (CID 162561585) is (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]methanol.

What is the SMILES notation for (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]methanol?

The canonical SMILES for (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]methanol is CCN1CCN(Cc2ccc(Nc3cc(NC(O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2C(F)(F)F)CC1.

What is the InChIKey of (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]methanol?

The InChIKey is SCMCZMOSWXPLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2F3N7O3/c1-4-38-7-9-39(10-8-38)14-16-5-6-17(11-18(16)27(30,31)32)35-21-13-22(34-15-33-21)36-26(40)37-25-23(28)19(41-2)12-20(42-3)24(25)29/h5-6,11-13,15,26,37,40H,4,7-10,14H2,1-3H3,(H2,33,34,35,36).

What are the key properties of (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]methanol?

(2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]methanol has a molecular weight of 630.50 g/mol, XLogP of 5.50, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]methanol is sourced from PubChem (CID 162561585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).