N-[3-[4-[4-(dimethylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide

C27H26F3N5OS — CID 146622219

IUPACN-[3-[4-[4-(dimethylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)C1CCN(c2nc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)nc3ccsc23)CC1
InChIInChI=1S/C27H26F3N5OS/c1-34(2)21-9-12-35(13-10-21)25-23-22(11-14-37-23)32-24(33-25)17-5-4-8-20(16-17)31-26(36)18-6-3-7-19(15-18)27(28,29)30/h3-8,11,14-16,21H,9-10,12-13H2,1-2H3,(H,31,36)
InChIKeyFXNXPVAWYBTVLE-UHFFFAOYSA-N
MW525.60 g/mol
LogP6.16
Rot. Bonds5

About N-[3-[4-[4-(dimethylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[4-[4-(dimethylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 146622219) has the molecular formula C27H26F3N5OS and a molecular weight of 525.60 g/mol. Its IUPAC name is N-[3-[4-[4-(dimethylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[4-[4-(dimethylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID146622219
Molecular FormulaC27H26F3N5OS
Molecular Weight525.60 g/mol
Exact Mass525.18
IUPAC NameN-[3-[4-[4-(dimethylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)C1CCN(c2nc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)nc3ccsc23)CC1
InChIInChI=1S/C27H26F3N5OS/c1-34(2)21-9-12-35(13-10-21)25-23-22(11-14-37-23)32-24(33-25)17-5-4-8-20(16-17)31-26(36)18-6-3-7-19(15-18)27(28,29)30/h3-8,11,14-16,21H,9-10,12-13H2,1-2H3,(H,31,36)
InChIKeyFXNXPVAWYBTVLE-UHFFFAOYSA-N
XLogP6.16
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(dimethylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[4-[4-(dimethylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 146622219) is N-[3-[4-[4-(dimethylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[4-[4-(dimethylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[4-[4-(dimethylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide is CN(C)C1CCN(c2nc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)nc3ccsc23)CC1.
What is the InChIKey of N-[3-[4-[4-(dimethylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FXNXPVAWYBTVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5OS/c1-34(2)21-9-12-35(13-10-21)25-23-22(11-14-37-23)32-24(33-25)17-5-4-8-20(16-17)31-26(36)18-6-3-7-19(15-18)27(28,29)30/h3-8,11,14-16,21H,9-10,12-13H2,1-2H3,(H,31,36).
What are the key properties of N-[3-[4-[4-(dimethylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[4-[4-(dimethylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 525.60 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-(dimethylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146622219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).