1-[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one

C30H34N4O2S — CID 25256118

IUPAC1-[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one
SMILESCCCCC(=O)c1ccc2sc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)ncc3C)cc2c1
InChIInChI=1S/C30H34N4O2S/c1-3-4-7-26(35)22-8-13-27-23(18-22)19-28(37-27)29-21(2)20-31-30(33-29)32-24-9-11-25(12-10-24)36-17-16-34-14-5-6-15-34/h8-13,18-20H,3-7,14-17H2,1-2H3,(H,31,32,33)
InChIKeyXVLQIHFOOKNAMK-UHFFFAOYSA-N
MW514.70 g/mol
LogP7.26
Rot. Bonds11

About 1-[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one

1-[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one (PubChem CID 25256118) has the molecular formula C30H34N4O2S and a molecular weight of 514.70 g/mol. Its IUPAC name is 1-[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one.

Molecular Properties

Compound Name1-[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one
PubChem CID25256118
Molecular FormulaC30H34N4O2S
Molecular Weight514.70 g/mol
Exact Mass514.24
IUPAC Name1-[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one
SMILESCCCCC(=O)c1ccc2sc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)ncc3C)cc2c1
InChIInChI=1S/C30H34N4O2S/c1-3-4-7-26(35)22-8-13-27-23(18-22)19-28(37-27)29-21(2)20-31-30(33-29)32-24-9-11-25(12-10-24)36-17-16-34-14-5-6-15-34/h8-13,18-20H,3-7,14-17H2,1-2H3,(H,31,32,33)
InChIKeyXVLQIHFOOKNAMK-UHFFFAOYSA-N
XLogP7.26
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one?
The IUPAC name of 1-[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one (CID 25256118) is 1-[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one.
What is the SMILES notation for 1-[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one?
The canonical SMILES for 1-[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one is CCCCC(=O)c1ccc2sc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)ncc3C)cc2c1.
What is the InChIKey of 1-[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one?
The InChIKey is XVLQIHFOOKNAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2S/c1-3-4-7-26(35)22-8-13-27-23(18-22)19-28(37-27)29-21(2)20-31-30(33-29)32-24-9-11-25(12-10-24)36-17-16-34-14-5-6-15-34/h8-13,18-20H,3-7,14-17H2,1-2H3,(H,31,32,33).
What are the key properties of 1-[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one?
1-[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one has a molecular weight of 514.70 g/mol, XLogP of 7.26, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]pentan-1-one is sourced from PubChem (CID 25256118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).