7-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide

C27H26F3N7O2 — CID 59862517

IUPAC7-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cncc4cc(Oc5cc(N)ncn5)ccc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H26F3N7O2/c1-36-6-8-37(9-7-36)15-17-2-3-19(11-23(17)27(28,29)30)35-26(38)22-14-32-13-18-10-20(4-5-21(18)22)39-25-12-24(31)33-16-34-25/h2-5,10-14,16H,6-9,15H2,1H3,(H,35,38)(H2,31,33,34)
InChIKeyMZNXOUPPFSBLDL-UHFFFAOYSA-N
MW537.55 g/mol
LogP4.42
Rot. Bonds6

About 7-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide

7-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide (PubChem CID 59862517) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is 7-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name7-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide
PubChem CID59862517
Molecular FormulaC27H26F3N7O2
Molecular Weight537.55 g/mol
Exact Mass537.21
IUPAC Name7-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cncc4cc(Oc5cc(N)ncn5)ccc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H26F3N7O2/c1-36-6-8-37(9-7-36)15-17-2-3-19(11-23(17)27(28,29)30)35-26(38)22-14-32-13-18-10-20(4-5-21(18)22)39-25-12-24(31)33-16-34-25/h2-5,10-14,16H,6-9,15H2,1H3,(H,35,38)(H2,31,33,34)
InChIKeyMZNXOUPPFSBLDL-UHFFFAOYSA-N
XLogP4.42
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide?
The IUPAC name of 7-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide (CID 59862517) is 7-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 7-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide?
The canonical SMILES for 7-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cncc4cc(Oc5cc(N)ncn5)ccc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 7-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide?
The InChIKey is MZNXOUPPFSBLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-36-6-8-37(9-7-36)15-17-2-3-19(11-23(17)27(28,29)30)35-26(38)22-14-32-13-18-10-20(4-5-21(18)22)39-25-12-24(31)33-16-34-25/h2-5,10-14,16H,6-9,15H2,1H3,(H,35,38)(H2,31,33,34).
What are the key properties of 7-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide?
7-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide has a molecular weight of 537.55 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 59862517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).