1-[2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

C18H22N6OS — CID 70741977

IUPAC1-[2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCC(=O)N1CCCn2nc(CNc3ncnc4sc(C)c(C)c34)cc2C1
InChIInChI=1S/C18H22N6OS/c1-11-12(2)26-18-16(11)17(20-10-21-18)19-8-14-7-15-9-23(13(3)25)5-4-6-24(15)22-14/h7,10H,4-6,8-9H2,1-3H3,(H,19,20,21)
InChIKeyVEKZOWIDUMAMMS-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.87
Rot. Bonds3

About 1-[2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

1-[2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (PubChem CID 70741977) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is 1-[2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
PubChem CID70741977
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name1-[2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCC(=O)N1CCCn2nc(CNc3ncnc4sc(C)c(C)c34)cc2C1
InChIInChI=1S/C18H22N6OS/c1-11-12(2)26-18-16(11)17(20-10-21-18)19-8-14-7-15-9-23(13(3)25)5-4-6-24(15)22-14/h7,10H,4-6,8-9H2,1-3H3,(H,19,20,21)
InChIKeyVEKZOWIDUMAMMS-UHFFFAOYSA-N
XLogP2.87
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone with MolForge

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Related Compounds

1-[2-[(7H-purin-6-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 70740937
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-piperidin-1-ylethanone
CID 39081648
1-(azepan-1-yl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
CID 39081542
2-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-6-methylpyridine-3-carbonitrile
CID 70780804
4-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-2-methoxypyridine-3-carbonitrile
CID 70724201
cyclobutyl-[2-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 118782375
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 115574255
N,N-dimethyl-2-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 70729401
cyclobutyl-[2-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 70767265
2-[(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)methyl]-N,N-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 70778248
N-(cyclopropylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 43112058
N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
CID 74234881

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The IUPAC name of 1-[2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (CID 70741977) is 1-[2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The canonical SMILES for 1-[2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is CC(=O)N1CCCn2nc(CNc3ncnc4sc(C)c(C)c34)cc2C1.
What is the InChIKey of 1-[2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The InChIKey is VEKZOWIDUMAMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-11-12(2)26-18-16(11)17(20-10-21-18)19-8-14-7-15-9-23(13(3)25)5-4-6-24(15)22-14/h7,10H,4-6,8-9H2,1-3H3,(H,19,20,21).
What are the key properties of 1-[2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
1-[2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone has a molecular weight of 370.48 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is sourced from PubChem (CID 70741977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).