5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C32H33F3N8O2 — CID 146582076

IUPAC5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILES[H]/N=C/c1c(NC)nc(-c2cccnc2)nc1Oc1ccc(C)c(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C32H33F3N8O2/c1-20-6-9-24(45-31-26(17-36)29(37-2)40-28(41-31)21-5-4-10-38-18-21)16-25(20)30(44)39-23-8-7-22(27(15-23)32(33,34)35)19-43-13-11-42(3)12-14-43/h4-10,15-18,36H,11-14,19H2,1-3H3,(H,39,44)(H,37,40,41)/b36-17+
InChIKeyDYZLHRVMZCUZCY-KULFSUQXSA-N
MW618.66 g/mol
LogP5.70
Rot. Bonds9

About 5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146582076) has the molecular formula C32H33F3N8O2 and a molecular weight of 618.66 g/mol. Its IUPAC name is 5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID146582076
Molecular FormulaC32H33F3N8O2
Molecular Weight618.66 g/mol
Exact Mass618.27
IUPAC Name5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILES[H]/N=C/c1c(NC)nc(-c2cccnc2)nc1Oc1ccc(C)c(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C32H33F3N8O2/c1-20-6-9-24(45-31-26(17-36)29(37-2)40-28(41-31)21-5-4-10-38-18-21)16-25(20)30(44)39-23-8-7-22(27(15-23)32(33,34)35)19-43-13-11-42(3)12-14-43/h4-10,15-18,36H,11-14,19H2,1-3H3,(H,39,44)(H,37,40,41)/b36-17+
InChIKeyDYZLHRVMZCUZCY-KULFSUQXSA-N
XLogP5.70
TPSA119.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146582076) is 5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is [H]/N=C/c1c(NC)nc(-c2cccnc2)nc1Oc1ccc(C)c(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of 5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DYZLHRVMZCUZCY-KULFSUQXSA-N. The full InChI is InChI=1S/C32H33F3N8O2/c1-20-6-9-24(45-31-26(17-36)29(37-2)40-28(41-31)21-5-4-10-38-18-21)16-25(20)30(44)39-23-8-7-22(27(15-23)32(33,34)35)19-43-13-11-42(3)12-14-43/h4-10,15-18,36H,11-14,19H2,1-3H3,(H,39,44)(H,37,40,41)/b36-17+.
What are the key properties of 5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 618.66 g/mol, XLogP of 5.70, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methanimidoyl-6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146582076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).