6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

C28H27F3N6O2 — CID 25157902

IUPAC6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc4cc(Oc5cc(N)ncn5)ccc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H27F3N6O2/c1-36-9-11-37(12-10-36)16-19-5-6-20(14-24(19)28(29,30)31)35-27(38)23-4-2-3-18-13-21(7-8-22(18)23)39-26-15-25(32)33-17-34-26/h2-8,13-15,17H,9-12,16H2,1H3,(H,35,38)(H2,32,33,34)
InChIKeyQNQMRPJYANIZFU-UHFFFAOYSA-N
MW536.56 g/mol
LogP5.02
Rot. Bonds6

About 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 25157902) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID25157902
Molecular FormulaC28H27F3N6O2
Molecular Weight536.56 g/mol
Exact Mass536.21
IUPAC Name6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc4cc(Oc5cc(N)ncn5)ccc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H27F3N6O2/c1-36-9-11-37(12-10-36)16-19-5-6-20(14-24(19)28(29,30)31)35-27(38)23-4-2-3-18-13-21(7-8-22(18)23)39-26-15-25(32)33-17-34-26/h2-8,13-15,17H,9-12,16H2,1H3,(H,35,38)(H2,32,33,34)
InChIKeyQNQMRPJYANIZFU-UHFFFAOYSA-N
XLogP5.02
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 25157902) is 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cccc4cc(Oc5cc(N)ncn5)ccc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is QNQMRPJYANIZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c1-36-9-11-37(12-10-36)16-19-5-6-20(14-24(19)28(29,30)31)35-27(38)23-4-2-3-18-13-21(7-8-22(18)23)39-26-15-25(32)33-17-34-26/h2-8,13-15,17H,9-12,16H2,1H3,(H,35,38)(H2,32,33,34).
What are the key properties of 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 536.56 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 25157902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).