N-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide

C29H28F3N5O2S — CID 53345430

IUPACN-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1/C=C/c1csc2c(N)ncnc12
InChIInChI=1S/C29H28F3N5O2S/c1-17-3-7-21(13-18(17)4-5-20-15-40-26-25(20)34-16-35-27(26)33)36-28(38)19-6-8-24(23(14-19)29(30,31)32)39-22-9-11-37(2)12-10-22/h3-8,13-16,22H,9-12H2,1-2H3,(H,36,38)(H2,33,34,35)/b5-4+
InChIKeyHNVKWTBCWPWNFY-SNAWJCMRSA-N
MW567.64 g/mol
LogP6.50
Rot. Bonds6

About N-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide

N-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide (PubChem CID 53345430) has the molecular formula C29H28F3N5O2S and a molecular weight of 567.64 g/mol. Its IUPAC name is N-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide
PubChem CID53345430
Molecular FormulaC29H28F3N5O2S
Molecular Weight567.64 g/mol
Exact Mass567.19
IUPAC NameN-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1/C=C/c1csc2c(N)ncnc12
InChIInChI=1S/C29H28F3N5O2S/c1-17-3-7-21(13-18(17)4-5-20-15-40-26-25(20)34-16-35-27(26)33)36-28(38)19-6-8-24(23(14-19)29(30,31)32)39-22-9-11-37(2)12-10-22/h3-8,13-16,22H,9-12H2,1-2H3,(H,36,38)(H2,33,34,35)/b5-4+
InChIKeyHNVKWTBCWPWNFY-SNAWJCMRSA-N
XLogP6.50
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide (CID 53345430) is N-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1/C=C/c1csc2c(N)ncnc12.
What is the InChIKey of N-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide?
The InChIKey is HNVKWTBCWPWNFY-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H28F3N5O2S/c1-17-3-7-21(13-18(17)4-5-20-15-40-26-25(20)34-16-35-27(26)33)36-28(38)19-6-8-24(23(14-19)29(30,31)32)39-22-9-11-37(2)12-10-22/h3-8,13-16,22H,9-12H2,1-2H3,(H,36,38)(H2,33,34,35)/b5-4+.
What are the key properties of N-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide?
N-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide has a molecular weight of 567.64 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-2-(4-aminothieno[3,2-d]pyrimidin-7-yl)ethenyl]-4-methylphenyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 53345430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).