4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide

C32H31F3N8O2 — CID 146555597

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2cccnc2)nc2c1ncn2C
InChIInChI=1S/C32H31F3N8O2/c1-20-6-7-21(15-26(20)45-31-27-29(42(3)19-37-27)39-28(40-31)22-5-4-10-36-17-22)30(44)38-24-9-8-23(25(16-24)32(33,34)35)18-43-13-11-41(2)12-14-43/h4-10,15-17,19H,11-14,18H2,1-3H3,(H,38,44)
InChIKeyRDORDDBNKVZQNW-UHFFFAOYSA-N
MW616.65 g/mol
LogP5.54
Rot. Bonds7

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide (PubChem CID 146555597) has the molecular formula C32H31F3N8O2 and a molecular weight of 616.65 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide
PubChem CID146555597
Molecular FormulaC32H31F3N8O2
Molecular Weight616.65 g/mol
Exact Mass616.25
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2cccnc2)nc2c1ncn2C
InChIInChI=1S/C32H31F3N8O2/c1-20-6-7-21(15-26(20)45-31-27-29(42(3)19-37-27)39-28(40-31)22-5-4-10-36-17-22)30(44)38-24-9-8-23(25(16-24)32(33,34)35)18-43-13-11-41(2)12-14-43/h4-10,15-17,19H,11-14,18H2,1-3H3,(H,38,44)
InChIKeyRDORDDBNKVZQNW-UHFFFAOYSA-N
XLogP5.54
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide (CID 146555597) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2cccnc2)nc2c1ncn2C.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide?
The InChIKey is RDORDDBNKVZQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8O2/c1-20-6-7-21(15-26(20)45-31-27-29(42(3)19-37-27)39-28(40-31)22-5-4-10-36-17-22)30(44)38-24-9-8-23(25(16-24)32(33,34)35)18-43-13-11-41(2)12-14-43/h4-10,15-17,19H,11-14,18H2,1-3H3,(H,38,44).
What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide has a molecular weight of 616.65 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide is sourced from PubChem (CID 146555597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).