2-[4-[2-(1,4-diazepan-1-yl)ethoxy]phenyl]-4-(2,4-difluorophenoxy)thieno[3,2-d]pyrimidine

C25H24F2N4O2S — CID 71070367

IUPAC2-[4-[2-(1,4-diazepan-1-yl)ethoxy]phenyl]-4-(2,4-difluorophenoxy)thieno[3,2-d]pyrimidine
SMILESFc1ccc(Oc2nc(-c3ccc(OCCN4CCCNCC4)cc3)nc3ccsc23)c(F)c1
InChIInChI=1S/C25H24F2N4O2S/c26-18-4-7-22(20(27)16-18)33-25-23-21(8-15-34-23)29-24(30-25)17-2-5-19(6-3-17)32-14-13-31-11-1-9-28-10-12-31/h2-8,15-16,28H,1,9-14H2
InChIKeyQVMPMVKFZVSKFP-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.10
Rot. Bonds7

About 2-[4-[2-(1,4-diazepan-1-yl)ethoxy]phenyl]-4-(2,4-difluorophenoxy)thieno[3,2-d]pyrimidine

2-[4-[2-(1,4-diazepan-1-yl)ethoxy]phenyl]-4-(2,4-difluorophenoxy)thieno[3,2-d]pyrimidine (PubChem CID 71070367) has the molecular formula C25H24F2N4O2S and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[4-[2-(1,4-diazepan-1-yl)ethoxy]phenyl]-4-(2,4-difluorophenoxy)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[4-[2-(1,4-diazepan-1-yl)ethoxy]phenyl]-4-(2,4-difluorophenoxy)thieno[3,2-d]pyrimidine
PubChem CID71070367
Molecular FormulaC25H24F2N4O2S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name2-[4-[2-(1,4-diazepan-1-yl)ethoxy]phenyl]-4-(2,4-difluorophenoxy)thieno[3,2-d]pyrimidine
SMILESFc1ccc(Oc2nc(-c3ccc(OCCN4CCCNCC4)cc3)nc3ccsc23)c(F)c1
InChIInChI=1S/C25H24F2N4O2S/c26-18-4-7-22(20(27)16-18)33-25-23-21(8-15-34-23)29-24(30-25)17-2-5-19(6-3-17)32-14-13-31-11-1-9-28-10-12-31/h2-8,15-16,28H,1,9-14H2
InChIKeyQVMPMVKFZVSKFP-UHFFFAOYSA-N
XLogP5.10
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,4-diazepan-1-yl)ethoxy]phenyl]-4-(2,4-difluorophenoxy)thieno[3,2-d]pyrimidine?
The IUPAC name of 2-[4-[2-(1,4-diazepan-1-yl)ethoxy]phenyl]-4-(2,4-difluorophenoxy)thieno[3,2-d]pyrimidine (CID 71070367) is 2-[4-[2-(1,4-diazepan-1-yl)ethoxy]phenyl]-4-(2,4-difluorophenoxy)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 2-[4-[2-(1,4-diazepan-1-yl)ethoxy]phenyl]-4-(2,4-difluorophenoxy)thieno[3,2-d]pyrimidine?
The canonical SMILES for 2-[4-[2-(1,4-diazepan-1-yl)ethoxy]phenyl]-4-(2,4-difluorophenoxy)thieno[3,2-d]pyrimidine is Fc1ccc(Oc2nc(-c3ccc(OCCN4CCCNCC4)cc3)nc3ccsc23)c(F)c1.
What is the InChIKey of 2-[4-[2-(1,4-diazepan-1-yl)ethoxy]phenyl]-4-(2,4-difluorophenoxy)thieno[3,2-d]pyrimidine?
The InChIKey is QVMPMVKFZVSKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O2S/c26-18-4-7-22(20(27)16-18)33-25-23-21(8-15-34-23)29-24(30-25)17-2-5-19(6-3-17)32-14-13-31-11-1-9-28-10-12-31/h2-8,15-16,28H,1,9-14H2.
What are the key properties of 2-[4-[2-(1,4-diazepan-1-yl)ethoxy]phenyl]-4-(2,4-difluorophenoxy)thieno[3,2-d]pyrimidine?
2-[4-[2-(1,4-diazepan-1-yl)ethoxy]phenyl]-4-(2,4-difluorophenoxy)thieno[3,2-d]pyrimidine has a molecular weight of 482.56 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,4-diazepan-1-yl)ethoxy]phenyl]-4-(2,4-difluorophenoxy)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 71070367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).