2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C25H19F3N6OS — CID 164623364

IUPAC2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5cccc(C(F)(F)F)c5)cc4)c3s2)cn1
InChIInChI=1S/C25H19F3N6OS/c1-34-13-16(12-31-34)21-11-20-23(36-21)24(30-14-29-20)33-18-7-5-15(6-8-18)9-22(35)32-19-4-2-3-17(10-19)25(26,27)28/h2-8,10-14H,9H2,1H3,(H,32,35)(H,29,30,33)
InChIKeyRDLMNEGBWRBSNT-UHFFFAOYSA-N
MW508.53 g/mol
LogP6.04
Rot. Bonds6

About 2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 164623364) has the molecular formula C25H19F3N6OS and a molecular weight of 508.53 g/mol. Its IUPAC name is 2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID164623364
Molecular FormulaC25H19F3N6OS
Molecular Weight508.53 g/mol
Exact Mass508.13
IUPAC Name2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5cccc(C(F)(F)F)c5)cc4)c3s2)cn1
InChIInChI=1S/C25H19F3N6OS/c1-34-13-16(12-31-34)21-11-20-23(36-21)24(30-14-29-20)33-18-7-5-15(6-8-18)9-22(35)32-19-4-2-3-17(10-19)25(26,27)28/h2-8,10-14H,9H2,1H3,(H,32,35)(H,29,30,33)
InChIKeyRDLMNEGBWRBSNT-UHFFFAOYSA-N
XLogP6.04
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 164623364) is 2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5cccc(C(F)(F)F)c5)cc4)c3s2)cn1.
What is the InChIKey of 2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is RDLMNEGBWRBSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6OS/c1-34-13-16(12-31-34)21-11-20-23(36-21)24(30-14-29-20)33-18-7-5-15(6-8-18)9-22(35)32-19-4-2-3-17(10-19)25(26,27)28/h2-8,10-14H,9H2,1H3,(H,32,35)(H,29,30,33).
What are the key properties of 2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 508.53 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 164623364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).