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

C29H29F3N6O2 — CID 90947528

IUPAC6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc4cc(Oc5cc(N)ncn5)ccc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H29F3N6O2/c1-2-37-10-12-38(13-11-37)17-20-6-7-21(15-25(20)29(30,31)32)36-28(39)24-5-3-4-19-14-22(8-9-23(19)24)40-27-16-26(33)34-18-35-27/h3-9,14-16,18H,2,10-13,17H2,1H3,(H,36,39)(H2,33,34,35)
InChIKeyJGQKRCNHIGPJDW-UHFFFAOYSA-N
MW550.59 g/mol
LogP5.41
Rot. Bonds7

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

6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 90947528) has the molecular formula C29H29F3N6O2 and a molecular weight of 550.59 g/mol. Its IUPAC name is 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID90947528
Molecular FormulaC29H29F3N6O2
Molecular Weight550.59 g/mol
Exact Mass550.23
IUPAC Name6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cccc4cc(Oc5cc(N)ncn5)ccc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H29F3N6O2/c1-2-37-10-12-38(13-11-37)17-20-6-7-21(15-25(20)29(30,31)32)36-28(39)24-5-3-4-19-14-22(8-9-23(19)24)40-27-16-26(33)34-18-35-27/h3-9,14-16,18H,2,10-13,17H2,1H3,(H,36,39)(H2,33,34,35)
InChIKeyJGQKRCNHIGPJDW-UHFFFAOYSA-N
XLogP5.41
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 23653137
6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 23652645
1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 11477833
6-(2-aminopyrimidin-4-yl)oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 67406449
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
6-(6-aminopyrimidin-4-yl)oxy-N-[2-methyl-4-piperazin-1-yl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 90894187
methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzothiophen-6-yl]oxy]pyrimidin-2-yl]carbamate
CID 24763375
[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate
CID 152645998
4-amino-2-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide
CID 142783485
N-(4-tert-butylphenyl)-6-[6-(hydroxymethyl)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 23653203
6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethoxy)phenyl]naphthalene-1-carboxamide
CID 23653451
N-(3-cyclopropylphenyl)-6-[6-(methoxymethyl)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 23652495

Frequently Asked Questions

What is the IUPAC name of 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 90947528) is 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is CCN1CCN(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-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is JGQKRCNHIGPJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O2/c1-2-37-10-12-38(13-11-37)17-20-6-7-21(15-25(20)29(30,31)32)36-28(39)24-5-3-4-19-14-22(8-9-23(19)24)40-27-16-26(33)34-18-35-27/h3-9,14-16,18H,2,10-13,17H2,1H3,(H,36,39)(H2,33,34,35).
What are the key properties of 6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 550.59 g/mol, XLogP of 5.41, 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-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 90947528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).