6-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(2-methyl-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

C35H31F3N6O3 — CID 23652998

IUPAC6-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(2-methyl-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4cc(N5CCN(c6ccccc6)CC5C)cc(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C35H31F3N6O3/c1-22-20-43(27-8-4-3-5-9-27)13-14-44(22)28-17-25(35(36,37)38)16-26(18-28)42-34(46)31-10-6-7-24-15-29(11-12-30(24)31)47-33-19-32(39-21-40-33)41-23(2)45/h3-12,15-19,21-22H,13-14,20H2,1-2H3,(H,42,46)(H,39,40,41,45)
InChIKeyQLEFJOXOCBIEQO-UHFFFAOYSA-N
MW640.67 g/mol
LogP7.37
Rot. Bonds7

About 6-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(2-methyl-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

6-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(2-methyl-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 23652998) has the molecular formula C35H31F3N6O3 and a molecular weight of 640.67 g/mol. Its IUPAC name is 6-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(2-methyl-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(2-methyl-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID23652998
Molecular FormulaC35H31F3N6O3
Molecular Weight640.67 g/mol
Exact Mass640.24
IUPAC Name6-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(2-methyl-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4cc(N5CCN(c6ccccc6)CC5C)cc(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C35H31F3N6O3/c1-22-20-43(27-8-4-3-5-9-27)13-14-44(22)28-17-25(35(36,37)38)16-26(18-28)42-34(46)31-10-6-7-24-15-29(11-12-30(24)31)47-33-19-32(39-21-40-33)41-23(2)45/h3-12,15-19,21-22H,13-14,20H2,1-2H3,(H,42,46)(H,39,40,41,45)
InChIKeyQLEFJOXOCBIEQO-UHFFFAOYSA-N
XLogP7.37
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.67
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Bfh-772
CID 24756034
Risimtinib
CID 145351764
Benzamide,3-(1-amino-1-methylethyl)-N-[(2R)-1,2,3,4-tetrahydro-7-[(5,6,7,8-tetrahydro-7-oxo-1,8-naphthyridin-4-yl)oxy]-2-naphthalenyl]-5-(trifluoromethyl)-
CID 50992247
N-methyl-6-[[2-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide
CID 145351804
6-((6-acetamidopyrimidin-4-yl)oxy)-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-1-naphthamide
CID 67406169
Nvp-baw2881
CID 16004702
N-(4-chlorophenyl)-6-[2-(methylamino)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 24822266
N-(4-chlorophenyl)-6-(6-(methylamino)pyrimidin-4-yloxy)-1-naphthamide
CID 24824045
Benzamide,3-[(dimethylamino)methyl]-N-[(2R)-1,2,3,4-tetrahydro-7-[(5,6,7,8-tetrahydro-7-oxo-1,8-naphthyridin-4-yl)oxy]-2-naphthalenyl]-5-(trifluoroMethyl)-
CID 50990961
7-({2-[(Cyclopropylcarbonyl)amino]pyridin-4-yl}oxy)-N-[3-[(isopropylamino)methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 51355459
3-[(methylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl}-5-(trifluoromethyl)benzamide
CID 51355461
(2S)-7-{[2-(acetylamino)pyridin-4-yl]oxy}-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 51355733

Frequently Asked Questions

What is the IUPAC name of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(2-methyl-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(2-methyl-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 23652998) is 6-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(2-methyl-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(2-methyl-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(2-methyl-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is CC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4cc(N5CCN(c6ccccc6)CC5C)cc(C(F)(F)F)c4)cccc3c2)ncn1.
What is the InChIKey of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(2-methyl-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is QLEFJOXOCBIEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N6O3/c1-22-20-43(27-8-4-3-5-9-27)13-14-44(22)28-17-25(35(36,37)38)16-26(18-28)42-34(46)31-10-6-7-24-15-29(11-12-30(24)31)47-33-19-32(39-21-40-33)41-23(2)45/h3-12,15-19,21-22H,13-14,20H2,1-2H3,(H,42,46)(H,39,40,41,45).
What are the key properties of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(2-methyl-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
6-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(2-methyl-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 640.67 g/mol, XLogP of 7.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[3-(2-methyl-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 23652998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).