2-(1-benzothiophen-3-yl)-4-[2-(4-hydroxyphenyl)ethylamino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one

C25H24N4O2S — CID 146598240

IUPAC2-(1-benzothiophen-3-yl)-4-[2-(4-hydroxyphenyl)ethylamino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)N1C(=O)Cc2c(NCCc3ccc(O)cc3)nc(-c3csc4ccccc34)nc21
InChIInChI=1S/C25H24N4O2S/c1-15(2)29-22(31)13-19-23(26-12-11-16-7-9-17(30)10-8-16)27-24(28-25(19)29)20-14-32-21-6-4-3-5-18(20)21/h3-10,14-15,30H,11-13H2,1-2H3,(H,26,27,28)
InChIKeyNUBNUTLLYXPLFI-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.02
Rot. Bonds6

About 2-(1-benzothiophen-3-yl)-4-[2-(4-hydroxyphenyl)ethylamino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-(1-benzothiophen-3-yl)-4-[2-(4-hydroxyphenyl)ethylamino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 146598240) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-4-[2-(4-hydroxyphenyl)ethylamino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-4-[2-(4-hydroxyphenyl)ethylamino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID146598240
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name2-(1-benzothiophen-3-yl)-4-[2-(4-hydroxyphenyl)ethylamino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)N1C(=O)Cc2c(NCCc3ccc(O)cc3)nc(-c3csc4ccccc34)nc21
InChIInChI=1S/C25H24N4O2S/c1-15(2)29-22(31)13-19-23(26-12-11-16-7-9-17(30)10-8-16)27-24(28-25(19)29)20-14-32-21-6-4-3-5-18(20)21/h3-10,14-15,30H,11-13H2,1-2H3,(H,26,27,28)
InChIKeyNUBNUTLLYXPLFI-UHFFFAOYSA-N
XLogP5.02
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-4-[2-(4-hydroxyphenyl)ethylamino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-(1-benzothiophen-3-yl)-4-[2-(4-hydroxyphenyl)ethylamino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 146598240) is 2-(1-benzothiophen-3-yl)-4-[2-(4-hydroxyphenyl)ethylamino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-4-[2-(4-hydroxyphenyl)ethylamino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-4-[2-(4-hydroxyphenyl)ethylamino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)N1C(=O)Cc2c(NCCc3ccc(O)cc3)nc(-c3csc4ccccc34)nc21.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-4-[2-(4-hydroxyphenyl)ethylamino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is NUBNUTLLYXPLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-15(2)29-22(31)13-19-23(26-12-11-16-7-9-17(30)10-8-16)27-24(28-25(19)29)20-14-32-21-6-4-3-5-18(20)21/h3-10,14-15,30H,11-13H2,1-2H3,(H,26,27,28).
What are the key properties of 2-(1-benzothiophen-3-yl)-4-[2-(4-hydroxyphenyl)ethylamino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-(1-benzothiophen-3-yl)-4-[2-(4-hydroxyphenyl)ethylamino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 444.56 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-4-[2-(4-hydroxyphenyl)ethylamino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 146598240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).