3-[[3-(6-acetamidopyrimidin-4-yl)-2-pyridinyl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C33H35F3N8O2 — CID 24743387

IUPAC3-[[3-(6-acetamidopyrimidin-4-yl)-2-pyridinyl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Nc4ncccc4-c4cc(NC(C)=O)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H35F3N8O2/c1-4-43-12-14-44(15-13-43)19-24-9-10-25(17-27(24)33(34,35)36)41-32(46)23-8-7-21(2)28(16-23)42-31-26(6-5-11-37-31)29-18-30(39-20-38-29)40-22(3)45/h5-11,16-18,20H,4,12-15,19H2,1-3H3,(H,37,42)(H,41,46)(H,38,39,40,45)
InChIKeyRKYVSMAQCHXLNL-UHFFFAOYSA-N
MW632.69 g/mol
LogP5.96
Rot. Bonds9

About 3-[[3-(6-acetamidopyrimidin-4-yl)-2-pyridinyl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[[3-(6-acetamidopyrimidin-4-yl)-2-pyridinyl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 24743387) has the molecular formula C33H35F3N8O2 and a molecular weight of 632.69 g/mol. Its IUPAC name is 3-[[3-(6-acetamidopyrimidin-4-yl)-2-pyridinyl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[3-(6-acetamidopyrimidin-4-yl)-2-pyridinyl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID24743387
Molecular FormulaC33H35F3N8O2
Molecular Weight632.69 g/mol
Exact Mass632.28
IUPAC Name3-[[3-(6-acetamidopyrimidin-4-yl)-2-pyridinyl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Nc4ncccc4-c4cc(NC(C)=O)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H35F3N8O2/c1-4-43-12-14-44(15-13-43)19-24-9-10-25(17-27(24)33(34,35)36)41-32(46)23-8-7-21(2)28(16-23)42-31-26(6-5-11-37-31)29-18-30(39-20-38-29)40-22(3)45/h5-11,16-18,20H,4,12-15,19H2,1-3H3,(H,37,42)(H,41,46)(H,38,39,40,45)
InChIKeyRKYVSMAQCHXLNL-UHFFFAOYSA-N
XLogP5.96
TPSA115.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(6-acetamidopyrimidin-4-yl)-2-pyridinyl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[[3-(6-acetamidopyrimidin-4-yl)-2-pyridinyl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 24743387) is 3-[[3-(6-acetamidopyrimidin-4-yl)-2-pyridinyl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[[3-(6-acetamidopyrimidin-4-yl)-2-pyridinyl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[[3-(6-acetamidopyrimidin-4-yl)-2-pyridinyl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Nc4ncccc4-c4cc(NC(C)=O)ncn4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[[3-(6-acetamidopyrimidin-4-yl)-2-pyridinyl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is RKYVSMAQCHXLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N8O2/c1-4-43-12-14-44(15-13-43)19-24-9-10-25(17-27(24)33(34,35)36)41-32(46)23-8-7-21(2)28(16-23)42-31-26(6-5-11-37-31)29-18-30(39-20-38-29)40-22(3)45/h5-11,16-18,20H,4,12-15,19H2,1-3H3,(H,37,42)(H,41,46)(H,38,39,40,45).
What are the key properties of 3-[[3-(6-acetamidopyrimidin-4-yl)-2-pyridinyl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[[3-(6-acetamidopyrimidin-4-yl)-2-pyridinyl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 632.69 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 3-[[3-(6-acetamidopyrimidin-4-yl)-2-pyridinyl]amino]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 24743387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).