N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7-[6-(methylamino)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C30H35F3N6O2 — CID 146174172

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7-[6-(methylamino)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7-[6-(methylamino)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 146174172) has the molecular formula C30H35F3N6O2 and a molecular weight of 568.64 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7-[6-(methylamino)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7-[6-(methylamino)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• PubChem CID: 146174172
• Molecular Formula: C30H35F3N6O2
• Molecular Weight: 568.64 g/mol
• Exact Mass: 568.28
• IUPAC Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7-[6-(methylamino)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)C3CCc4ccc(Oc5cc(NC)ncn5)cc4C3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C30H35F3N6O2/c1-3-38-10-12-39(13-11-38)18-22-6-8-24(16-26(22)30(31,32)33)37-29(40)21-5-4-20-7-9-25(15-23(20)14-21)41-28-17-27(34-2)35-19-36-28/h6-9,15-17,19,21H,3-5,10-14,18H2,1-2H3,(H,37,40)(H,34,35,36)
• InChIKey: KDHYCIIJDAAPHV-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.64
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7-[6-(methylamino)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?

The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7-[6-(methylamino)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 146174172) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7-[6-(methylamino)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7-[6-(methylamino)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?

The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7-[6-(methylamino)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide is CCN1CCN(Cc2ccc(NC(=O)C3CCc4ccc(Oc5cc(NC)ncn5)cc4C3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7-[6-(methylamino)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?

The InChIKey is KDHYCIIJDAAPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O2/c1-3-38-10-12-39(13-11-38)18-22-6-8-24(16-26(22)30(31,32)33)37-29(40)21-5-4-20-7-9-25(15-23(20)14-21)41-28-17-27(34-2)35-19-36-28/h6-9,15-17,19,21H,3-5,10-14,18H2,1-2H3,(H,37,40)(H,34,35,36).

What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7-[6-(methylamino)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7-[6-(methylamino)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 568.64 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7-[6-(methylamino)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 146174172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).