(2-fluorophenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone

C19H19FN4OS — CID 133408890

IUPAC(2-fluorophenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc2c(N3CCCN(C(=O)c4ccccc4F)CC3)ncnc2s1
InChIInChI=1S/C19H19FN4OS/c1-13-11-15-17(21-12-22-18(15)26-13)23-7-4-8-24(10-9-23)19(25)14-5-2-3-6-16(14)20/h2-3,5-6,11-12H,4,7-10H2,1H3
InChIKeyCFJKQIIPELLSDV-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.49
Rot. Bonds2

About (2-fluorophenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone

(2-fluorophenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 133408890) has the molecular formula C19H19FN4OS and a molecular weight of 370.45 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
PubChem CID133408890
Molecular FormulaC19H19FN4OS
Molecular Weight370.45 g/mol
Exact Mass370.13
IUPAC Name(2-fluorophenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc2c(N3CCCN(C(=O)c4ccccc4F)CC3)ncnc2s1
InChIInChI=1S/C19H19FN4OS/c1-13-11-15-17(21-12-22-18(15)26-13)23-7-4-8-24(10-9-23)19(25)14-5-2-3-6-16(14)20/h2-3,5-6,11-12H,4,7-10H2,1H3
InChIKeyCFJKQIIPELLSDV-UHFFFAOYSA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methylphenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 39072836
6-methyl-4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine
CID 133408657
(2-fluorophenyl)-[4-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 99844647
(2,6-dimethoxyphenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 39072864
phenyl 4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 21062807
4-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine
CID 133407413
2,2-dimethyl-1-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 39072814
6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine
CID 2229510
1-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 39072808
[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 39073037
(2-hydroxyphenyl)-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 52676705
[4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850364

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (CID 133408890) is (2-fluorophenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is Cc1cc2c(N3CCCN(C(=O)c4ccccc4F)CC3)ncnc2s1.
What is the InChIKey of (2-fluorophenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is CFJKQIIPELLSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4OS/c1-13-11-15-17(21-12-22-18(15)26-13)23-7-4-8-24(10-9-23)19(25)14-5-2-3-6-16(14)20/h2-3,5-6,11-12H,4,7-10H2,1H3.
What are the key properties of (2-fluorophenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
(2-fluorophenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 370.45 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 133408890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).