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

C27H25F3N6O2 — CID 90894187

IUPAC6-(6-aminopyrimidin-4-yl)oxy-N-[2-methyl-4-piperazin-1-yl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCc1c(NC(=O)c2cccc3cc(Oc4cc(N)ncn4)ccc23)ccc(N2CCNCC2)c1C(F)(F)F
InChIInChI=1S/C27H25F3N6O2/c1-16-21(7-8-22(25(16)27(28,29)30)36-11-9-32-10-12-36)35-26(37)20-4-2-3-17-13-18(5-6-19(17)20)38-24-14-23(31)33-15-34-24/h2-8,13-15,32H,9-12H2,1H3,(H,35,37)(H2,31,33,34)
InChIKeyFZXWAPONSKOJCW-UHFFFAOYSA-N
MW522.53 g/mol
LogP4.99
Rot. Bonds5

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

6-(6-aminopyrimidin-4-yl)oxy-N-[2-methyl-4-piperazin-1-yl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 90894187) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 6-(6-aminopyrimidin-4-yl)oxy-N-[2-methyl-4-piperazin-1-yl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-(6-aminopyrimidin-4-yl)oxy-N-[2-methyl-4-piperazin-1-yl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID90894187
Molecular FormulaC27H25F3N6O2
Molecular Weight522.53 g/mol
Exact Mass522.20
IUPAC Name6-(6-aminopyrimidin-4-yl)oxy-N-[2-methyl-4-piperazin-1-yl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCc1c(NC(=O)c2cccc3cc(Oc4cc(N)ncn4)ccc23)ccc(N2CCNCC2)c1C(F)(F)F
InChIInChI=1S/C27H25F3N6O2/c1-16-21(7-8-22(25(16)27(28,29)30)36-11-9-32-10-12-36)35-26(37)20-4-2-3-17-13-18(5-6-19(17)20)38-24-14-23(31)33-15-34-24/h2-8,13-15,32H,9-12H2,1H3,(H,35,37)(H2,31,33,34)
InChIKeyFZXWAPONSKOJCW-UHFFFAOYSA-N
XLogP4.99
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 90947528
6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 23652645
6-(2-aminopyrimidin-4-yl)oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 67406449
CID 178083953
CID 178083953
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
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 59813774
6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 23653137
N-[2-(3-tert-butylphenyl)phenyl]-6-[6-(hydroxymethyl)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 23652435
N-(3-methoxyphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 59813351
N-(5-tert-butyl-1,2-oxazol-3-yl)-6-[6-(methylamino)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 59813417
CID 87555301
CID 87555301

Frequently Asked Questions

What is the IUPAC name of 6-(6-aminopyrimidin-4-yl)oxy-N-[2-methyl-4-piperazin-1-yl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 6-(6-aminopyrimidin-4-yl)oxy-N-[2-methyl-4-piperazin-1-yl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 90894187) is 6-(6-aminopyrimidin-4-yl)oxy-N-[2-methyl-4-piperazin-1-yl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 6-(6-aminopyrimidin-4-yl)oxy-N-[2-methyl-4-piperazin-1-yl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 6-(6-aminopyrimidin-4-yl)oxy-N-[2-methyl-4-piperazin-1-yl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is Cc1c(NC(=O)c2cccc3cc(Oc4cc(N)ncn4)ccc23)ccc(N2CCNCC2)c1C(F)(F)F.
What is the InChIKey of 6-(6-aminopyrimidin-4-yl)oxy-N-[2-methyl-4-piperazin-1-yl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is FZXWAPONSKOJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c1-16-21(7-8-22(25(16)27(28,29)30)36-11-9-32-10-12-36)35-26(37)20-4-2-3-17-13-18(5-6-19(17)20)38-24-14-23(31)33-15-34-24/h2-8,13-15,32H,9-12H2,1H3,(H,35,37)(H2,31,33,34).
What are the key properties of 6-(6-aminopyrimidin-4-yl)oxy-N-[2-methyl-4-piperazin-1-yl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
6-(6-aminopyrimidin-4-yl)oxy-N-[2-methyl-4-piperazin-1-yl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 522.53 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-aminopyrimidin-4-yl)oxy-N-[2-methyl-4-piperazin-1-yl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 90894187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).