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

C27H25F3N6O2 — CID 67408179

IUPAC6-(6-aminopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESNc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCNCC5)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C27H25F3N6O2/c28-27(29,30)23-13-19(5-4-18(23)15-36-10-8-32-9-11-36)35-26(37)22-3-1-2-17-12-20(6-7-21(17)22)38-25-14-24(31)33-16-34-25/h1-7,12-14,16,32H,8-11,15H2,(H,35,37)(H2,31,33,34)
InChIKeyMUJOHKZRVOONTJ-UHFFFAOYSA-N
MW522.53 g/mol
LogP4.68
Rot. Bonds6

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

6-(6-aminopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 67408179) 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-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-(6-aminopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID67408179
Molecular FormulaC27H25F3N6O2
Molecular Weight522.53 g/mol
Exact Mass522.20
IUPAC Name6-(6-aminopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESNc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCNCC5)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C27H25F3N6O2/c28-27(29,30)23-13-19(5-4-18(23)15-36-10-8-32-9-11-36)35-26(37)22-3-1-2-17-12-20(6-7-21(17)22)38-25-14-24(31)33-16-34-25/h1-7,12-14,16,32H,8-11,15H2,(H,35,37)(H2,31,33,34)
InChIKeyMUJOHKZRVOONTJ-UHFFFAOYSA-N
XLogP4.68
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 54.68
H-Bond Donors ≤ 53
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-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 6-(6-aminopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 67408179) is 6-(6-aminopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 6-(6-aminopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 6-(6-aminopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCNCC5)c(C(F)(F)F)c4)cccc3c2)ncn1.
What is the InChIKey of 6-(6-aminopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is MUJOHKZRVOONTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c28-27(29,30)23-13-19(5-4-18(23)15-36-10-8-32-9-11-36)35-26(37)22-3-1-2-17-12-20(6-7-21(17)22)38-25-14-24(31)33-16-34-25/h1-7,12-14,16,32H,8-11,15H2,(H,35,37)(H2,31,33,34).
What are the key properties of 6-(6-aminopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
6-(6-aminopyrimidin-4-yl)oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 522.53 g/mol, XLogP of 4.68, 6 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-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 67408179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).