6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

C30H31F3N6O2 — CID 67407319

IUPAC6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCC(C)N1CCN(Cc2ccc(NC(=O)c3cccc4cc(Oc5cc(N)ncn5)ccc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H31F3N6O2/c1-19(2)39-12-10-38(11-13-39)17-21-6-7-22(15-26(21)30(31,32)33)37-29(40)25-5-3-4-20-14-23(8-9-24(20)25)41-28-16-27(34)35-18-36-28/h3-9,14-16,18-19H,10-13,17H2,1-2H3,(H,37,40)(H2,34,35,36)
InChIKeyDSTZRRDITXRSKK-UHFFFAOYSA-N
MW564.61 g/mol
LogP5.80
Rot. Bonds7

About 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 67407319) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID67407319
Molecular FormulaC30H31F3N6O2
Molecular Weight564.61 g/mol
Exact Mass564.25
IUPAC Name6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCC(C)N1CCN(Cc2ccc(NC(=O)c3cccc4cc(Oc5cc(N)ncn5)ccc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H31F3N6O2/c1-19(2)39-12-10-38(11-13-39)17-21-6-7-22(15-26(21)30(31,32)33)37-29(40)25-5-3-4-20-14-23(8-9-24(20)25)41-28-16-27(34)35-18-36-28/h3-9,14-16,18-19H,10-13,17H2,1-2H3,(H,37,40)(H2,34,35,36)
InChIKeyDSTZRRDITXRSKK-UHFFFAOYSA-N
XLogP5.80
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 55.80
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-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 67407319) is 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is CC(C)N1CCN(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-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is DSTZRRDITXRSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c1-19(2)39-12-10-38(11-13-39)17-21-6-7-22(15-26(21)30(31,32)33)37-29(40)25-5-3-4-20-14-23(8-9-24(20)25)41-28-16-27(34)35-18-36-28/h3-9,14-16,18-19H,10-13,17H2,1-2H3,(H,37,40)(H2,34,35,36).
What are the key properties of 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 564.61 g/mol, XLogP of 5.80, 7 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-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 67407319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).