4-methyl-3-[1-methyl-6-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C34H34F3N7O2 — CID 146555605

IUPAC4-methyl-3-[1-methyl-6-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(-c2nc(Oc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c3cnn(C)c3n2)cc1
InChIInChI=1S/C34H34F3N7O2/c1-21-5-8-23(9-6-21)30-40-31-27(19-38-43(31)4)33(41-30)46-29-17-24(10-7-22(29)2)32(45)39-26-12-11-25(28(18-26)34(35,36)37)20-44-15-13-42(3)14-16-44/h5-12,17-19H,13-16,20H2,1-4H3,(H,39,45)
InChIKeySRHAMLIGOMPTDK-UHFFFAOYSA-N
MW629.69 g/mol
LogP6.46
Rot. Bonds7

About 4-methyl-3-[1-methyl-6-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[1-methyl-6-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146555605) has the molecular formula C34H34F3N7O2 and a molecular weight of 629.69 g/mol. Its IUPAC name is 4-methyl-3-[1-methyl-6-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[1-methyl-6-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID146555605
Molecular FormulaC34H34F3N7O2
Molecular Weight629.69 g/mol
Exact Mass629.27
IUPAC Name4-methyl-3-[1-methyl-6-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(-c2nc(Oc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c3cnn(C)c3n2)cc1
InChIInChI=1S/C34H34F3N7O2/c1-21-5-8-23(9-6-21)30-40-31-27(19-38-43(31)4)33(41-30)46-29-17-24(10-7-22(29)2)32(45)39-26-12-11-25(28(18-26)34(35,36)37)20-44-15-13-42(3)14-16-44/h5-12,17-19H,13-16,20H2,1-4H3,(H,39,45)
InChIKeySRHAMLIGOMPTDK-UHFFFAOYSA-N
XLogP6.46
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.69
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-methyl-3-[1-methyl-6-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-methyl-6-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[1-methyl-6-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146555605) is 4-methyl-3-[1-methyl-6-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[1-methyl-6-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[1-methyl-6-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(-c2nc(Oc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c3cnn(C)c3n2)cc1.
What is the InChIKey of 4-methyl-3-[1-methyl-6-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is SRHAMLIGOMPTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N7O2/c1-21-5-8-23(9-6-21)30-40-31-27(19-38-43(31)4)33(41-30)46-29-17-24(10-7-22(29)2)32(45)39-26-12-11-25(28(18-26)34(35,36)37)20-44-15-13-42(3)14-16-44/h5-12,17-19H,13-16,20H2,1-4H3,(H,39,45).
What are the key properties of 4-methyl-3-[1-methyl-6-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[1-methyl-6-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 629.69 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-methyl-6-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146555605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).