2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide

C34H35F3N8O2 — CID 146555943

IUPAC2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide
SMILESCc1ccc(Oc2nc(-c3ccncc3)nc3c2ncn3C(C)C)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C34H35F3N8O2/c1-21(2)45-20-39-29-31(45)41-30(23-9-11-38-12-10-23)42-33(29)47-26-8-5-22(3)27(18-26)32(46)40-25-7-6-24(28(17-25)34(35,36)37)19-44-15-13-43(4)14-16-44/h5-12,17-18,20-21H,13-16,19H2,1-4H3,(H,40,46)
InChIKeyKUKBSBRLAWHELN-UHFFFAOYSA-N
MW644.70 g/mol
LogP6.59
Rot. Bonds8

About 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide

2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide (PubChem CID 146555943) has the molecular formula C34H35F3N8O2 and a molecular weight of 644.70 g/mol. Its IUPAC name is 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide.

Molecular Properties

Compound Name2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide
PubChem CID146555943
Molecular FormulaC34H35F3N8O2
Molecular Weight644.70 g/mol
Exact Mass644.28
IUPAC Name2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide
SMILESCc1ccc(Oc2nc(-c3ccncc3)nc3c2ncn3C(C)C)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C34H35F3N8O2/c1-21(2)45-20-39-29-31(45)41-30(23-9-11-38-12-10-23)42-33(29)47-26-8-5-22(3)27(18-26)32(46)40-25-7-6-24(28(17-25)34(35,36)37)19-44-15-13-43(4)14-16-44/h5-12,17-18,20-21H,13-16,19H2,1-4H3,(H,40,46)
InChIKeyKUKBSBRLAWHELN-UHFFFAOYSA-N
XLogP6.59
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide?
The IUPAC name of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide (CID 146555943) is 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide.
What is the SMILES notation for 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide?
The canonical SMILES for 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide is Cc1ccc(Oc2nc(-c3ccncc3)nc3c2ncn3C(C)C)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide?
The InChIKey is KUKBSBRLAWHELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N8O2/c1-21(2)45-20-39-29-31(45)41-30(23-9-11-38-12-10-23)42-33(29)47-26-8-5-22(3)27(18-26)32(46)40-25-7-6-24(28(17-25)34(35,36)37)19-44-15-13-43(4)14-16-44/h5-12,17-18,20-21H,13-16,19H2,1-4H3,(H,40,46).
What are the key properties of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide?
2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide has a molecular weight of 644.70 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide is sourced from PubChem (CID 146555943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).