[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-(3-aminopyrrolidin-1-yl)methanone

C18H19N5OS — CID 24878287

IUPAC[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-(3-aminopyrrolidin-1-yl)methanone
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(C(=O)N3CCC(N)C3)cc12
InChIInChI=1S/C18H19N5OS/c1-10-13-8-11(17(24)23-7-5-12(19)9-23)2-3-15(13)25-16(10)14-4-6-21-18(20)22-14/h2-4,6,8,12H,5,7,9,19H2,1H3,(H2,20,21,22)
InChIKeyADMPXYFFENEGCE-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.42
Rot. Bonds2

About [2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-(3-aminopyrrolidin-1-yl)methanone

[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-(3-aminopyrrolidin-1-yl)methanone (PubChem CID 24878287) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is [2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-(3-aminopyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-(3-aminopyrrolidin-1-yl)methanone
PubChem CID24878287
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-(3-aminopyrrolidin-1-yl)methanone
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(C(=O)N3CCC(N)C3)cc12
InChIInChI=1S/C18H19N5OS/c1-10-13-8-11(17(24)23-7-5-12(19)9-23)2-3-15(13)25-16(10)14-4-6-21-18(20)22-14/h2-4,6,8,12H,5,7,9,19H2,1H3,(H2,20,21,22)
InChIKeyADMPXYFFENEGCE-UHFFFAOYSA-N
XLogP2.42
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-(3-aminopyrrolidin-1-yl)methanone?
The IUPAC name of [2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-(3-aminopyrrolidin-1-yl)methanone (CID 24878287) is [2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-(3-aminopyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-(3-aminopyrrolidin-1-yl)methanone?
The canonical SMILES for [2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-(3-aminopyrrolidin-1-yl)methanone is Cc1c(-c2ccnc(N)n2)sc2ccc(C(=O)N3CCC(N)C3)cc12.
What is the InChIKey of [2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-(3-aminopyrrolidin-1-yl)methanone?
The InChIKey is ADMPXYFFENEGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-10-13-8-11(17(24)23-7-5-12(19)9-23)2-3-15(13)25-16(10)14-4-6-21-18(20)22-14/h2-4,6,8,12H,5,7,9,19H2,1H3,(H2,20,21,22).
What are the key properties of [2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-(3-aminopyrrolidin-1-yl)methanone?
[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-(3-aminopyrrolidin-1-yl)methanone has a molecular weight of 353.45 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-(3-aminopyrrolidin-1-yl)methanone is sourced from PubChem (CID 24878287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).