2-chloro-N-[2-[[6-(4-propylpiperazine-1-carbonyl)-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C32H30ClF3N8O3 — CID 59652693

IUPAC2-chloro-N-[2-[[6-(4-propylpiperazine-1-carbonyl)-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCCCN1CCN(C(=O)c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4Cl)cn3)cn2)CC1
InChIInChI=1S/C32H30ClF3N8O3/c1-2-10-43-11-13-44(14-12-43)30(47)27-9-7-23(17-37-27)42-31-38-18-24(19-39-31)41-29(46)25-16-22(6-8-26(25)33)40-28(45)20-4-3-5-21(15-20)32(34,35)36/h3-9,15-19H,2,10-14H2,1H3,(H,40,45)(H,41,46)(H,38,39,42)
InChIKeyIDVDXEXZJDHMOR-UHFFFAOYSA-N
MW667.09 g/mol
LogP5.96
Rot. Bonds9

About 2-chloro-N-[2-[[6-(4-propylpiperazine-1-carbonyl)-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

2-chloro-N-[2-[[6-(4-propylpiperazine-1-carbonyl)-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 59652693) has the molecular formula C32H30ClF3N8O3 and a molecular weight of 667.09 g/mol. Its IUPAC name is 2-chloro-N-[2-[[6-(4-propylpiperazine-1-carbonyl)-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[6-(4-propylpiperazine-1-carbonyl)-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID59652693
Molecular FormulaC32H30ClF3N8O3
Molecular Weight667.09 g/mol
Exact Mass666.21
IUPAC Name2-chloro-N-[2-[[6-(4-propylpiperazine-1-carbonyl)-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCCCN1CCN(C(=O)c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4Cl)cn3)cn2)CC1
InChIInChI=1S/C32H30ClF3N8O3/c1-2-10-43-11-13-44(14-12-43)30(47)27-9-7-23(17-37-27)42-31-38-18-24(19-39-31)41-29(46)25-16-22(6-8-26(25)33)40-28(45)20-4-3-5-21(15-20)32(34,35)36/h3-9,15-19H,2,10-14H2,1H3,(H,40,45)(H,41,46)(H,38,39,42)
InChIKeyIDVDXEXZJDHMOR-UHFFFAOYSA-N
XLogP5.96
TPSA132.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.09
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[6-(4-propylpiperazine-1-carbonyl)-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of 2-chloro-N-[2-[[6-(4-propylpiperazine-1-carbonyl)-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 59652693) is 2-chloro-N-[2-[[6-(4-propylpiperazine-1-carbonyl)-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[6-(4-propylpiperazine-1-carbonyl)-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[6-(4-propylpiperazine-1-carbonyl)-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is CCCN1CCN(C(=O)c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4Cl)cn3)cn2)CC1.
What is the InChIKey of 2-chloro-N-[2-[[6-(4-propylpiperazine-1-carbonyl)-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is IDVDXEXZJDHMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF3N8O3/c1-2-10-43-11-13-44(14-12-43)30(47)27-9-7-23(17-37-27)42-31-38-18-24(19-39-31)41-29(46)25-16-22(6-8-26(25)33)40-28(45)20-4-3-5-21(15-20)32(34,35)36/h3-9,15-19H,2,10-14H2,1H3,(H,40,45)(H,41,46)(H,38,39,42).
What are the key properties of 2-chloro-N-[2-[[6-(4-propylpiperazine-1-carbonyl)-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
2-chloro-N-[2-[[6-(4-propylpiperazine-1-carbonyl)-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 667.09 g/mol, XLogP of 5.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[6-(4-propylpiperazine-1-carbonyl)-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 59652693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).