2-butyl-N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine;N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine

C40H28Cl2F4N6S2 — CID 87282551

IUPAC2-butyl-N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine;N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCCCc1nc(Nc2ccc(F)c(Cl)c2)c2cc(-c3ccc(F)cc3)sc2n1.Fc1ccc(-c2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)cc1
InChIInChI=1S/C22H18ClF2N3S.C18H10ClF2N3S/c1-2-3-4-20-27-21(26-15-9-10-18(25)17(23)11-15)16-12-19(29-22(16)28-20)13-5-7-14(24)8-6-13;19-14-7-12(5-6-15(14)21)24-17-13-8-16(25-18(13)23-9-22-17)10-1-3-11(20)4-2-10/h5-12H,2-4H2,1H3,(H,26,27,28);1-9H,(H,22,23,24)
InChIKeyNZPDVMPJEBABEK-UHFFFAOYSA-N
MW803.74 g/mol
LogP13.41
Rot. Bonds9

About 2-butyl-N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine;N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine

2-butyl-N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine;N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 87282551) has the molecular formula C40H28Cl2F4N6S2 and a molecular weight of 803.74 g/mol. Its IUPAC name is 2-butyl-N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine;N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-butyl-N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine;N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID87282551
Molecular FormulaC40H28Cl2F4N6S2
Molecular Weight803.74 g/mol
Exact Mass802.11
IUPAC Name2-butyl-N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine;N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCCCc1nc(Nc2ccc(F)c(Cl)c2)c2cc(-c3ccc(F)cc3)sc2n1.Fc1ccc(-c2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)cc1
InChIInChI=1S/C22H18ClF2N3S.C18H10ClF2N3S/c1-2-3-4-20-27-21(26-15-9-10-18(25)17(23)11-15)16-12-19(29-22(16)28-20)13-5-7-14(24)8-6-13;19-14-7-12(5-6-15(14)21)24-17-13-8-16(25-18(13)23-9-22-17)10-1-3-11(20)4-2-10/h5-12H,2-4H2,1H3,(H,26,27,28);1-9H,(H,22,23,24)
InChIKeyNZPDVMPJEBABEK-UHFFFAOYSA-N
XLogP13.41
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.74
LogP ≤ 513.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-butyl-N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine;N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine;N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-butyl-N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine;N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine (CID 87282551) is 2-butyl-N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine;N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-butyl-N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine;N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-butyl-N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine;N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine is CCCCc1nc(Nc2ccc(F)c(Cl)c2)c2cc(-c3ccc(F)cc3)sc2n1.Fc1ccc(-c2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)cc1.
What is the InChIKey of 2-butyl-N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine;N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is NZPDVMPJEBABEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3S.C18H10ClF2N3S/c1-2-3-4-20-27-21(26-15-9-10-18(25)17(23)11-15)16-12-19(29-22(16)28-20)13-5-7-14(24)8-6-13;19-14-7-12(5-6-15(14)21)24-17-13-8-16(25-18(13)23-9-22-17)10-1-3-11(20)4-2-10/h5-12H,2-4H2,1H3,(H,26,27,28);1-9H,(H,22,23,24).
What are the key properties of 2-butyl-N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine;N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine?
2-butyl-N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine;N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 803.74 g/mol, XLogP of 13.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine;N-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 87282551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).