2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C20H16Cl2F2N6O2S — CID 24967332

IUPAC2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESNc1nc(-c2c(Cl)cc(Cl)cc2OCCn2cccn2)c2cc(C(=O)NCC(F)F)sc2n1
InChIInChI=1S/C20H16Cl2F2N6O2S/c21-10-6-12(22)16(13(7-10)32-5-4-30-3-1-2-27-30)17-11-8-14(18(31)26-9-15(23)24)33-19(11)29-20(25)28-17/h1-3,6-8,15H,4-5,9H2,(H,26,31)(H2,25,28,29)
InChIKeyQCGFXEHLLDIIIS-UHFFFAOYSA-N
MW513.36 g/mol
LogP4.52
Rot. Bonds8

About 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide

2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 24967332) has the molecular formula C20H16Cl2F2N6O2S and a molecular weight of 513.36 g/mol. Its IUPAC name is 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID24967332
Molecular FormulaC20H16Cl2F2N6O2S
Molecular Weight513.36 g/mol
Exact Mass512.04
IUPAC Name2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESNc1nc(-c2c(Cl)cc(Cl)cc2OCCn2cccn2)c2cc(C(=O)NCC(F)F)sc2n1
InChIInChI=1S/C20H16Cl2F2N6O2S/c21-10-6-12(22)16(13(7-10)32-5-4-30-3-1-2-27-30)17-11-8-14(18(31)26-9-15(23)24)33-19(11)29-20(25)28-17/h1-3,6-8,15H,4-5,9H2,(H,26,31)(H2,25,28,29)
InChIKeyQCGFXEHLLDIIIS-UHFFFAOYSA-N
XLogP4.52
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.36
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 24967332) is 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide is Nc1nc(-c2c(Cl)cc(Cl)cc2OCCn2cccn2)c2cc(C(=O)NCC(F)F)sc2n1.
What is the InChIKey of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is QCGFXEHLLDIIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F2N6O2S/c21-10-6-12(22)16(13(7-10)32-5-4-30-3-1-2-27-30)17-11-8-14(18(31)26-9-15(23)24)33-19(11)29-20(25)28-17/h1-3,6-8,15H,4-5,9H2,(H,26,31)(H2,25,28,29).
What are the key properties of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 513.36 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 24967332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).