cyclopropyl-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone

C22H24N4OS — CID 133499013

IUPACcyclopropyl-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1nc(N2CCCN(C(=O)C3CC3)CC2)c2cc(-c3ccccc3)sc2n1
InChIInChI=1S/C22H24N4OS/c1-15-23-20(25-10-5-11-26(13-12-25)22(27)17-8-9-17)18-14-19(28-21(18)24-15)16-6-3-2-4-7-16/h2-4,6-7,14,17H,5,8-13H2,1H3
InChIKeyTZJDYXTXEVZGEP-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.12
Rot. Bonds3

About cyclopropyl-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 133499013) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is cyclopropyl-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
PubChem CID133499013
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Namecyclopropyl-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1nc(N2CCCN(C(=O)C3CC3)CC2)c2cc(-c3ccccc3)sc2n1
InChIInChI=1S/C22H24N4OS/c1-15-23-20(25-10-5-11-26(13-12-25)22(27)17-8-9-17)18-14-19(28-21(18)24-15)16-6-3-2-4-7-16/h2-4,6-7,14,17H,5,8-13H2,1H3
InChIKeyTZJDYXTXEVZGEP-UHFFFAOYSA-N
XLogP4.12
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cyclopropyl-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

2-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 17491715
[1-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51286404
4-(4-benzylpiperazin-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidine
CID 985301
(2S)-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)morpholine-2-carboxamide
CID 95101895
4-(4-ethylpiperazin-4-ium-1-yl)-2-methyl-6-phenylthieno[2,3-d]pyrimidine
CID 4161037
(2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7888355
4-(2-amino-6-phenylthieno[2,3-d]pyrimidin-4-yl)-N-(4-chlorophenyl)piperazine-1-carboxamide
CID 56942033
cyclopentyl-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42671820
4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 133336930
cyclobutyl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42673572
4-(azetidin-1-yl)-6-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine
CID 18287230
[4-[4-[4-[(1S)-1-amino-2-hydroxy-1-phenylethyl]-2-methylthieno[3,2-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]-cyclopropylmethanone
CID 174680355

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (CID 133499013) is cyclopropyl-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is Cc1nc(N2CCCN(C(=O)C3CC3)CC2)c2cc(-c3ccccc3)sc2n1.
What is the InChIKey of cyclopropyl-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is TZJDYXTXEVZGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-15-23-20(25-10-5-11-26(13-12-25)22(27)17-8-9-17)18-14-19(28-21(18)24-15)16-6-3-2-4-7-16/h2-4,6-7,14,17H,5,8-13H2,1H3.
What are the key properties of cyclopropyl-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 392.53 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 133499013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).