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

C29H28F3N7O3 — CID 25157904

IUPAC6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nccc3c2)ncn1
InChIInChI=1S/C29H28F3N7O3/c1-18(40)36-25-15-26(35-17-34-25)42-22-5-6-23-19(13-22)7-8-33-27(23)28(41)37-21-4-3-20(24(14-21)29(30,31)32)16-39-11-9-38(2)10-12-39/h3-8,13-15,17H,9-12,16H2,1-2H3,(H,37,41)(H,34,35,36,40)
InChIKeyPXKLKOUPMNXFNJ-UHFFFAOYSA-N
MW579.58 g/mol
LogP4.79
Rot. Bonds7

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

6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide (PubChem CID 25157904) has the molecular formula C29H28F3N7O3 and a molecular weight of 579.58 g/mol. Its IUPAC name is 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound Name6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide
PubChem CID25157904
Molecular FormulaC29H28F3N7O3
Molecular Weight579.58 g/mol
Exact Mass579.22
IUPAC Name6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nccc3c2)ncn1
InChIInChI=1S/C29H28F3N7O3/c1-18(40)36-25-15-26(35-17-34-25)42-22-5-6-23-19(13-22)7-8-33-27(23)28(41)37-21-4-3-20(24(14-21)29(30,31)32)16-39-11-9-38(2)10-12-39/h3-8,13-15,17H,9-12,16H2,1-2H3,(H,37,41)(H,34,35,36,40)
InChIKeyPXKLKOUPMNXFNJ-UHFFFAOYSA-N
XLogP4.79
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.58
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide?
The IUPAC name of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide (CID 25157904) is 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide.
What is the SMILES notation for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide?
The canonical SMILES for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide is CC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nccc3c2)ncn1.
What is the InChIKey of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide?
The InChIKey is PXKLKOUPMNXFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O3/c1-18(40)36-25-15-26(35-17-34-25)42-22-5-6-23-19(13-22)7-8-33-27(23)28(41)37-21-4-3-20(24(14-21)29(30,31)32)16-39-11-9-38(2)10-12-39/h3-8,13-15,17H,9-12,16H2,1-2H3,(H,37,41)(H,34,35,36,40).
What are the key properties of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide?
6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide has a molecular weight of 579.58 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 25157904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).