7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide

C31H36F3N7O3 — CID 23540362

IUPAC7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide
SMILESCOc1c(CN2CCN(C)CC2)cc(C(F)(F)F)cc1NC(=O)c1cc2cccc(Oc3ccnc(CN(C)C)n3)c2n1C
InChIInChI=1S/C31H36F3N7O3/c1-38(2)19-26-35-10-9-27(37-26)44-25-8-6-7-20-16-24(40(4)28(20)25)30(42)36-23-17-22(31(32,33)34)15-21(29(23)43-5)18-41-13-11-39(3)12-14-41/h6-10,15-17H,11-14,18-19H2,1-5H3,(H,36,42)
InChIKeyMXIBZLGHQHSSRK-UHFFFAOYSA-N
MW611.67 g/mol
LogP4.85
Rot. Bonds9

About 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide

7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide (PubChem CID 23540362) has the molecular formula C31H36F3N7O3 and a molecular weight of 611.67 g/mol. Its IUPAC name is 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide
PubChem CID23540362
Molecular FormulaC31H36F3N7O3
Molecular Weight611.67 g/mol
Exact Mass611.28
IUPAC Name7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide
SMILESCOc1c(CN2CCN(C)CC2)cc(C(F)(F)F)cc1NC(=O)c1cc2cccc(Oc3ccnc(CN(C)C)n3)c2n1C
InChIInChI=1S/C31H36F3N7O3/c1-38(2)19-26-35-10-9-27(37-26)44-25-8-6-7-20-16-24(40(4)28(20)25)30(42)36-23-17-22(31(32,33)34)15-21(29(23)43-5)18-41-13-11-39(3)12-14-41/h6-10,15-17H,11-14,18-19H2,1-5H3,(H,36,42)
InChIKeyMXIBZLGHQHSSRK-UHFFFAOYSA-N
XLogP4.85
TPSA87.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.67
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide?
The IUPAC name of 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide (CID 23540362) is 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide?
The canonical SMILES for 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide is COc1c(CN2CCN(C)CC2)cc(C(F)(F)F)cc1NC(=O)c1cc2cccc(Oc3ccnc(CN(C)C)n3)c2n1C.
What is the InChIKey of 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide?
The InChIKey is MXIBZLGHQHSSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N7O3/c1-38(2)19-26-35-10-9-27(37-26)44-25-8-6-7-20-16-24(40(4)28(20)25)30(42)36-23-17-22(31(32,33)34)15-21(29(23)43-5)18-41-13-11-39(3)12-14-41/h6-10,15-17H,11-14,18-19H2,1-5H3,(H,36,42).
What are the key properties of 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide?
7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide has a molecular weight of 611.67 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 23540362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).