4-[[3-(dimethylamino)azetidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

C29H29F3N8O — CID 11180525

IUPAC4-[[3-(dimethylamino)azetidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CC(N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIInChI=1S/C29H29F3N8O/c1-18-4-7-22(11-26(18)38-28-35-9-8-25(37-28)21-12-33-17-34-13-21)36-27(41)19-5-6-20(24(10-19)29(30,31)32)14-40-15-23(16-40)39(2)3/h4-13,17,23H,14-16H2,1-3H3,(H,36,41)(H,35,37,38)
InChIKeyNKEZCSVNPKYVIB-UHFFFAOYSA-N
MW562.60 g/mol
LogP5.00
Rot. Bonds8

About 4-[[3-(dimethylamino)azetidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

4-[[3-(dimethylamino)azetidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11180525) has the molecular formula C29H29F3N8O and a molecular weight of 562.60 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)azetidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[[3-(dimethylamino)azetidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID11180525
Molecular FormulaC29H29F3N8O
Molecular Weight562.60 g/mol
Exact Mass562.24
IUPAC Name4-[[3-(dimethylamino)azetidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CC(N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIInChI=1S/C29H29F3N8O/c1-18-4-7-22(11-26(18)38-28-35-9-8-25(37-28)21-12-33-17-34-13-21)36-27(41)19-5-6-20(24(10-19)29(30,31)32)14-40-15-23(16-40)39(2)3/h4-13,17,23H,14-16H2,1-3H3,(H,36,41)(H,35,37,38)
InChIKeyNKEZCSVNPKYVIB-UHFFFAOYSA-N
XLogP5.00
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)azetidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[[3-(dimethylamino)azetidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (CID 11180525) is 4-[[3-(dimethylamino)azetidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[[3-(dimethylamino)azetidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[[3-(dimethylamino)azetidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CC(N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.
What is the InChIKey of 4-[[3-(dimethylamino)azetidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NKEZCSVNPKYVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O/c1-18-4-7-22(11-26(18)38-28-35-9-8-25(37-28)21-12-33-17-34-13-21)36-27(41)19-5-6-20(24(10-19)29(30,31)32)14-40-15-23(16-40)39(2)3/h4-13,17,23H,14-16H2,1-3H3,(H,36,41)(H,35,37,38).
What are the key properties of 4-[[3-(dimethylamino)azetidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
4-[[3-(dimethylamino)azetidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 562.60 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)azetidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11180525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).