4-[2-[[2-(1-benzothiophen-3-yl)-8-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]ethyl]phenol

C24H22N6OS — CID 146598246

IUPAC4-[2-[[2-(1-benzothiophen-3-yl)-8-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]ethyl]phenol
SMILESCN(C)c1ncnc2c(NCCc3ccc(O)cc3)nc(-c3csc4ccccc34)nc12
InChIInChI=1S/C24H22N6OS/c1-30(2)24-21-20(26-14-27-24)23(25-12-11-15-7-9-16(31)10-8-15)29-22(28-21)18-13-32-19-6-4-3-5-17(18)19/h3-10,13-14,31H,11-12H2,1-2H3,(H,25,28,29)
InChIKeyVWUGRBOCTVDBSV-UHFFFAOYSA-N
MW442.55 g/mol
LogP4.73
Rot. Bonds6

About 4-[2-[[2-(1-benzothiophen-3-yl)-8-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]ethyl]phenol

4-[2-[[2-(1-benzothiophen-3-yl)-8-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]ethyl]phenol (PubChem CID 146598246) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is 4-[2-[[2-(1-benzothiophen-3-yl)-8-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-(1-benzothiophen-3-yl)-8-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]ethyl]phenol
PubChem CID146598246
Molecular FormulaC24H22N6OS
Molecular Weight442.55 g/mol
Exact Mass442.16
IUPAC Name4-[2-[[2-(1-benzothiophen-3-yl)-8-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]ethyl]phenol
SMILESCN(C)c1ncnc2c(NCCc3ccc(O)cc3)nc(-c3csc4ccccc34)nc12
InChIInChI=1S/C24H22N6OS/c1-30(2)24-21-20(26-14-27-24)23(25-12-11-15-7-9-16(31)10-8-15)29-22(28-21)18-13-32-19-6-4-3-5-17(18)19/h3-10,13-14,31H,11-12H2,1-2H3,(H,25,28,29)
InChIKeyVWUGRBOCTVDBSV-UHFFFAOYSA-N
XLogP4.73
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(1-benzothiophen-3-yl)-8-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-(1-benzothiophen-3-yl)-8-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]ethyl]phenol (CID 146598246) is 4-[2-[[2-(1-benzothiophen-3-yl)-8-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-(1-benzothiophen-3-yl)-8-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-(1-benzothiophen-3-yl)-8-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]ethyl]phenol is CN(C)c1ncnc2c(NCCc3ccc(O)cc3)nc(-c3csc4ccccc34)nc12.
What is the InChIKey of 4-[2-[[2-(1-benzothiophen-3-yl)-8-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]ethyl]phenol?
The InChIKey is VWUGRBOCTVDBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6OS/c1-30(2)24-21-20(26-14-27-24)23(25-12-11-15-7-9-16(31)10-8-15)29-22(28-21)18-13-32-19-6-4-3-5-17(18)19/h3-10,13-14,31H,11-12H2,1-2H3,(H,25,28,29).
What are the key properties of 4-[2-[[2-(1-benzothiophen-3-yl)-8-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]ethyl]phenol?
4-[2-[[2-(1-benzothiophen-3-yl)-8-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]ethyl]phenol has a molecular weight of 442.55 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(1-benzothiophen-3-yl)-8-(dimethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]ethyl]phenol is sourced from PubChem (CID 146598246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).