5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C26H28FN3O4S — CID 46151613

IUPAC5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(OCC(O)CN(Cc2nc3scc(-c4ccccc4F)c3c(=O)[nH]2)C(C)C)cc1
InChIInChI=1S/C26H28FN3O4S/c1-16(2)30(12-17(31)14-34-19-10-8-18(33-3)9-11-19)13-23-28-25(32)24-21(15-35-26(24)29-23)20-6-4-5-7-22(20)27/h4-11,15-17,31H,12-14H2,1-3H3,(H,28,29,32)
InChIKeyMMKNFCSCOYWFCU-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.45
Rot. Bonds10

About 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46151613) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46151613
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC Name5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(OCC(O)CN(Cc2nc3scc(-c4ccccc4F)c3c(=O)[nH]2)C(C)C)cc1
InChIInChI=1S/C26H28FN3O4S/c1-16(2)30(12-17(31)14-34-19-10-8-18(33-3)9-11-19)13-23-28-25(32)24-21(15-35-26(24)29-23)20-6-4-5-7-22(20)27/h4-11,15-17,31H,12-14H2,1-3H3,(H,28,29,32)
InChIKeyMMKNFCSCOYWFCU-UHFFFAOYSA-N
XLogP4.45
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 46151613) is 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(OCC(O)CN(Cc2nc3scc(-c4ccccc4F)c3c(=O)[nH]2)C(C)C)cc1.
What is the InChIKey of 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MMKNFCSCOYWFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-16(2)30(12-17(31)14-34-19-10-8-18(33-3)9-11-19)13-23-28-25(32)24-21(15-35-26(24)29-23)20-6-4-5-7-22(20)27/h4-11,15-17,31H,12-14H2,1-3H3,(H,28,29,32).
What are the key properties of 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 497.59 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-2-[[[2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46151613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).