4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(2,2-difluoropropylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine

C19H16Cl2F2N4OS — CID 129039850

IUPAC4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(2,2-difluoropropylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine
SMILESC=C(NCC(C)(F)F)c1cc2c(-c3c(Cl)cc(Cl)c4c3CCO4)nc(N)nc2s1
InChIInChI=1S/C19H16Cl2F2N4OS/c1-8(25-7-19(2,22)23)13-5-10-15(26-18(24)27-17(10)29-13)14-9-3-4-28-16(9)12(21)6-11(14)20/h5-6,25H,1,3-4,7H2,2H3,(H2,24,26,27)
InChIKeyLGYDWMQWTUDNCN-UHFFFAOYSA-N
MW457.33 g/mol
LogP5.40
Rot. Bonds5

About 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(2,2-difluoropropylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine

4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(2,2-difluoropropylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine (PubChem CID 129039850) has the molecular formula C19H16Cl2F2N4OS and a molecular weight of 457.33 g/mol. Its IUPAC name is 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(2,2-difluoropropylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(2,2-difluoropropylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine
PubChem CID129039850
Molecular FormulaC19H16Cl2F2N4OS
Molecular Weight457.33 g/mol
Exact Mass456.04
IUPAC Name4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(2,2-difluoropropylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine
SMILESC=C(NCC(C)(F)F)c1cc2c(-c3c(Cl)cc(Cl)c4c3CCO4)nc(N)nc2s1
InChIInChI=1S/C19H16Cl2F2N4OS/c1-8(25-7-19(2,22)23)13-5-10-15(26-18(24)27-17(10)29-13)14-9-3-4-28-16(9)12(21)6-11(14)20/h5-6,25H,1,3-4,7H2,2H3,(H2,24,26,27)
InChIKeyLGYDWMQWTUDNCN-UHFFFAOYSA-N
XLogP5.40
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.33
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(2,2-difluoropropylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(2,2-difluoropropylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine (CID 129039850) is 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(2,2-difluoropropylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(2,2-difluoropropylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(2,2-difluoropropylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine is C=C(NCC(C)(F)F)c1cc2c(-c3c(Cl)cc(Cl)c4c3CCO4)nc(N)nc2s1.
What is the InChIKey of 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(2,2-difluoropropylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine?
The InChIKey is LGYDWMQWTUDNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F2N4OS/c1-8(25-7-19(2,22)23)13-5-10-15(26-18(24)27-17(10)29-13)14-9-3-4-28-16(9)12(21)6-11(14)20/h5-6,25H,1,3-4,7H2,2H3,(H2,24,26,27).
What are the key properties of 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(2,2-difluoropropylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine?
4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(2,2-difluoropropylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine has a molecular weight of 457.33 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(2,2-difluoropropylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 129039850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).