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

C32H31F3N6O3 — CID 23653137

IUPAC6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C6CC6)CC5)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C32H31F3N6O3/c1-20(42)38-29-17-30(37-19-36-29)44-25-9-10-26-21(15-25)3-2-4-27(26)31(43)39-23-6-5-22(28(16-23)32(33,34)35)18-40-11-13-41(14-12-40)24-7-8-24/h2-6,9-10,15-17,19,24H,7-8,11-14,18H2,1H3,(H,39,43)(H,36,37,38,42)
InChIKeyIJHSSZSLWCDQTQ-UHFFFAOYSA-N
MW604.63 g/mol
LogP5.93
Rot. Bonds8

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

6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 23653137) has the molecular formula C32H31F3N6O3 and a molecular weight of 604.63 g/mol. Its IUPAC name is 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID23653137
Molecular FormulaC32H31F3N6O3
Molecular Weight604.63 g/mol
Exact Mass604.24
IUPAC Name6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C6CC6)CC5)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C32H31F3N6O3/c1-20(42)38-29-17-30(37-19-36-29)44-25-9-10-26-21(15-25)3-2-4-27(26)31(43)39-23-6-5-22(28(16-23)32(33,34)35)18-40-11-13-41(14-12-40)24-7-8-24/h2-6,9-10,15-17,19,24H,7-8,11-14,18H2,1H3,(H,39,43)(H,36,37,38,42)
InChIKeyIJHSSZSLWCDQTQ-UHFFFAOYSA-N
XLogP5.93
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.63
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
5-(6-chloropyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide;N,N-diethylethanamine
CID 158191668
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
N-(3-methoxyphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 59813351
6-(2-aminopyrimidin-4-yl)oxy-N-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 67406449
N-(3-cyclopropylphenyl)-6-[6-(methoxymethyl)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 23652495
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
N-[6-[4-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 155803650
N-(4-tert-butylphenyl)-6-[6-(hydroxymethyl)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 23653203
5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 59596340
6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethoxy)phenyl]naphthalene-1-carboxamide
CID 23653451

Frequently Asked Questions

What is the IUPAC name of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 23653137) is 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is CC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C6CC6)CC5)c(C(F)(F)F)c4)cccc3c2)ncn1.
What is the InChIKey of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is IJHSSZSLWCDQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O3/c1-20(42)38-29-17-30(37-19-36-29)44-25-9-10-26-21(15-25)3-2-4-27(26)31(43)39-23-6-5-22(28(16-23)32(33,34)35)18-40-11-13-41(14-12-40)24-7-8-24/h2-6,9-10,15-17,19,24H,7-8,11-14,18H2,1H3,(H,39,43)(H,36,37,38,42).
What are the key properties of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 604.63 g/mol, XLogP of 5.93, 8 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-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 23653137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).