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

C33H32F3N7O2 — CID 146555957

IUPAC4-methyl-3-(1-methyl-6-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccccc2)nc2c1cnn2C
InChIInChI=1S/C33H32F3N7O2/c1-21-9-10-23(17-28(21)45-32-26-19-37-42(3)30(26)39-29(40-32)22-7-5-4-6-8-22)31(44)38-25-12-11-24(27(18-25)33(34,35)36)20-43-15-13-41(2)14-16-43/h4-12,17-19H,13-16,20H2,1-3H3,(H,38,44)
InChIKeyQYMIVEQKEQMWTK-UHFFFAOYSA-N
MW615.66 g/mol
LogP6.15
Rot. Bonds7

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

4-methyl-3-(1-methyl-6-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146555957) has the molecular formula C33H32F3N7O2 and a molecular weight of 615.66 g/mol. Its IUPAC name is 4-methyl-3-(1-methyl-6-phenylpyrazolo[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-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID146555957
Molecular FormulaC33H32F3N7O2
Molecular Weight615.66 g/mol
Exact Mass615.26
IUPAC Name4-methyl-3-(1-methyl-6-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccccc2)nc2c1cnn2C
InChIInChI=1S/C33H32F3N7O2/c1-21-9-10-23(17-28(21)45-32-26-19-37-42(3)30(26)39-29(40-32)22-7-5-4-6-8-22)31(44)38-25-12-11-24(27(18-25)33(34,35)36)20-43-15-13-41(2)14-16-43/h4-12,17-19H,13-16,20H2,1-3H3,(H,38,44)
InChIKeyQYMIVEQKEQMWTK-UHFFFAOYSA-N
XLogP6.15
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.66
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-methyl-3-(1-methyl-6-phenylpyrazolo[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-phenylpyrazolo[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-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146555957) is 4-methyl-3-(1-methyl-6-phenylpyrazolo[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-phenylpyrazolo[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-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccccc2)nc2c1cnn2C.
What is the InChIKey of 4-methyl-3-(1-methyl-6-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QYMIVEQKEQMWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O2/c1-21-9-10-23(17-28(21)45-32-26-19-37-42(3)30(26)39-29(40-32)22-7-5-4-6-8-22)31(44)38-25-12-11-24(27(18-25)33(34,35)36)20-43-15-13-41(2)14-16-43/h4-12,17-19H,13-16,20H2,1-3H3,(H,38,44).
What are the key properties of 4-methyl-3-(1-methyl-6-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-(1-methyl-6-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 615.66 g/mol, XLogP of 6.15, 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-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146555957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).