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

C31H28ClF3N8O4 — CID 24961820

IUPAC2-chloro-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(C(=O)N4CCN(CCO)CC4)nc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28ClF3N8O4/c32-25-6-4-21(39-27(45)19-2-1-3-20(14-19)31(33,34)35)15-24(25)28(46)40-23-17-37-30(38-18-23)41-22-5-7-26(36-16-22)29(47)43-10-8-42(9-11-43)12-13-44/h1-7,14-18,44H,8-13H2,(H,39,45)(H,40,46)(H,37,38,41)
InChIKeyUUQNEGFSHOSBKM-UHFFFAOYSA-N
MW669.06 g/mol
LogP4.54
Rot. Bonds9

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

2-chloro-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 24961820) has the molecular formula C31H28ClF3N8O4 and a molecular weight of 669.06 g/mol. Its IUPAC name is 2-chloro-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID24961820
Molecular FormulaC31H28ClF3N8O4
Molecular Weight669.06 g/mol
Exact Mass668.19
IUPAC Name2-chloro-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(C(=O)N4CCN(CCO)CC4)nc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H28ClF3N8O4/c32-25-6-4-21(39-27(45)19-2-1-3-20(14-19)31(33,34)35)15-24(25)28(46)40-23-17-37-30(38-18-23)41-22-5-7-26(36-16-22)29(47)43-10-8-42(9-11-43)12-13-44/h1-7,14-18,44H,8-13H2,(H,39,45)(H,40,46)(H,37,38,41)
InChIKeyUUQNEGFSHOSBKM-UHFFFAOYSA-N
XLogP4.54
TPSA152.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.06
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of 2-chloro-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 24961820) is 2-chloro-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-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-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(C(=O)N4CCN(CCO)CC4)nc3)nc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is UUQNEGFSHOSBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N8O4/c32-25-6-4-21(39-27(45)19-2-1-3-20(14-19)31(33,34)35)15-24(25)28(46)40-23-17-37-30(38-18-23)41-22-5-7-26(36-16-22)29(47)43-10-8-42(9-11-43)12-13-44/h1-7,14-18,44H,8-13H2,(H,39,45)(H,40,46)(H,37,38,41).
What are the key properties of 2-chloro-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
2-chloro-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 669.06 g/mol, XLogP of 4.54, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 24961820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).