[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(1-benzothiophen-2-yl)methanone

C19H21N5OS — CID 138381259

IUPAC[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(1-benzothiophen-2-yl)methanone
SMILESCc1cc(N2CCCN(C(=O)c3cc4ccccc4s3)CC2)nc(N)n1
InChIInChI=1S/C19H21N5OS/c1-13-11-17(22-19(20)21-13)23-7-4-8-24(10-9-23)18(25)16-12-14-5-2-3-6-15(14)26-16/h2-3,5-6,11-12H,4,7-10H2,1H3,(H2,20,21,22)
InChIKeyGHRPSJZCDKBCEB-UHFFFAOYSA-N
MW367.48 g/mol
LogP2.93
Rot. Bonds2

About [4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(1-benzothiophen-2-yl)methanone

[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(1-benzothiophen-2-yl)methanone (PubChem CID 138381259) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is [4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(1-benzothiophen-2-yl)methanone
PubChem CID138381259
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(1-benzothiophen-2-yl)methanone
SMILESCc1cc(N2CCCN(C(=O)c3cc4ccccc4s3)CC2)nc(N)n1
InChIInChI=1S/C19H21N5OS/c1-13-11-17(22-19(20)21-13)23-7-4-8-24(10-9-23)18(25)16-12-14-5-2-3-6-15(14)26-16/h2-3,5-6,11-12H,4,7-10H2,1H3,(H2,20,21,22)
InChIKeyGHRPSJZCDKBCEB-UHFFFAOYSA-N
XLogP2.93
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(1-benzothiophen-2-yl)methanone (CID 138381259) is [4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(1-benzothiophen-2-yl)methanone is Cc1cc(N2CCCN(C(=O)c3cc4ccccc4s3)CC2)nc(N)n1.
What is the InChIKey of [4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(1-benzothiophen-2-yl)methanone?
The InChIKey is GHRPSJZCDKBCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-13-11-17(22-19(20)21-13)23-7-4-8-24(10-9-23)18(25)16-12-14-5-2-3-6-15(14)26-16/h2-3,5-6,11-12H,4,7-10H2,1H3,(H2,20,21,22).
What are the key properties of [4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(1-benzothiophen-2-yl)methanone?
[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(1-benzothiophen-2-yl)methanone has a molecular weight of 367.48 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 138381259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).