4-(5-methyl-1-benzothiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C27H27N5OS — CID 71019209

IUPAC4-(5-methyl-1-benzothiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1ccc2sc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)nc4[nH]ccc34)cc2c1
InChIInChI=1S/C27H27N5OS/c1-18-4-9-23-19(16-18)17-24(34-23)25-22-10-11-28-26(22)31-27(30-25)29-20-5-7-21(8-6-20)33-15-14-32-12-2-3-13-32/h4-11,16-17H,2-3,12-15H2,1H3,(H2,28,29,30,31)
InChIKeyMCEYAAVVRRFRSB-UHFFFAOYSA-N
MW469.61 g/mol
LogP6.37
Rot. Bonds7

About 4-(5-methyl-1-benzothiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-(5-methyl-1-benzothiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 71019209) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is 4-(5-methyl-1-benzothiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-methyl-1-benzothiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID71019209
Molecular FormulaC27H27N5OS
Molecular Weight469.61 g/mol
Exact Mass469.19
IUPAC Name4-(5-methyl-1-benzothiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1ccc2sc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)nc4[nH]ccc34)cc2c1
InChIInChI=1S/C27H27N5OS/c1-18-4-9-23-19(16-18)17-24(34-23)25-22-10-11-28-26(22)31-27(30-25)29-20-5-7-21(8-6-20)33-15-14-32-12-2-3-13-32/h4-11,16-17H,2-3,12-15H2,1H3,(H2,28,29,30,31)
InChIKeyMCEYAAVVRRFRSB-UHFFFAOYSA-N
XLogP6.37
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1-benzothiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-(5-methyl-1-benzothiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 71019209) is 4-(5-methyl-1-benzothiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(5-methyl-1-benzothiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-(5-methyl-1-benzothiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is Cc1ccc2sc(-c3nc(Nc4ccc(OCCN5CCCC5)cc4)nc4[nH]ccc34)cc2c1.
What is the InChIKey of 4-(5-methyl-1-benzothiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is MCEYAAVVRRFRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS/c1-18-4-9-23-19(16-18)17-24(34-23)25-22-10-11-28-26(22)31-27(30-25)29-20-5-7-21(8-6-20)33-15-14-32-12-2-3-13-32/h4-11,16-17H,2-3,12-15H2,1H3,(H2,28,29,30,31).
What are the key properties of 4-(5-methyl-1-benzothiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-(5-methyl-1-benzothiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 469.61 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1-benzothiophen-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 71019209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).