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

C31H28ClF3N8O2 — CID 146555606

IUPAC2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccncc5)nc5c4ncn5C)ccc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H28ClF3N8O2/c1-41-11-13-43(14-12-41)17-20-3-4-21(15-24(20)31(33,34)35)38-29(44)23-16-22(5-6-25(23)32)45-30-26-28(42(2)18-37-26)39-27(40-30)19-7-9-36-10-8-19/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,38,44)
InChIKeyPGNRGOOEVSZRKU-UHFFFAOYSA-N
MW637.07 g/mol
LogP5.89
Rot. Bonds7

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

2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide (PubChem CID 146555606) has the molecular formula C31H28ClF3N8O2 and a molecular weight of 637.07 g/mol. Its IUPAC name is 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide
PubChem CID146555606
Molecular FormulaC31H28ClF3N8O2
Molecular Weight637.07 g/mol
Exact Mass636.20
IUPAC Name2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccncc5)nc5c4ncn5C)ccc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H28ClF3N8O2/c1-41-11-13-43(14-12-41)17-20-3-4-21(15-24(20)31(33,34)35)38-29(44)23-16-22(5-6-25(23)32)45-30-26-28(42(2)18-37-26)39-27(40-30)19-7-9-36-10-8-19/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,38,44)
InChIKeyPGNRGOOEVSZRKU-UHFFFAOYSA-N
XLogP5.89
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.07
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide?
The IUPAC name of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide (CID 146555606) is 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide.
What is the SMILES notation for 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide?
The canonical SMILES for 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide is CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccncc5)nc5c4ncn5C)ccc3Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide?
The InChIKey is PGNRGOOEVSZRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N8O2/c1-41-11-13-43(14-12-41)17-20-3-4-21(15-24(20)31(33,34)35)38-29(44)23-16-22(5-6-25(23)32)45-30-26-28(42(2)18-37-26)39-27(40-30)19-7-9-36-10-8-19/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,38,44).
What are the key properties of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide?
2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide has a molecular weight of 637.07 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide is sourced from PubChem (CID 146555606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).