1-[2-[(7H-purin-6-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

C15H18N8O — CID 70740937

IUPAC1-[2-[(7H-purin-6-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCC(=O)N1CCCn2nc(CNc3ncnc4nc[nH]c34)cc2C1
InChIInChI=1S/C15H18N8O/c1-10(24)22-3-2-4-23-12(7-22)5-11(21-23)6-16-14-13-15(18-8-17-13)20-9-19-14/h5,8-9H,2-4,6-7H2,1H3,(H2,16,17,18,19,20)
InChIKeyPKMOVXXZXZUGHK-UHFFFAOYSA-N
MW326.36 g/mol
LogP0.91
Rot. Bonds3

About 1-[2-[(7H-purin-6-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

1-[2-[(7H-purin-6-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (PubChem CID 70740937) has the molecular formula C15H18N8O and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-[2-[(7H-purin-6-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(7H-purin-6-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
PubChem CID70740937
Molecular FormulaC15H18N8O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name1-[2-[(7H-purin-6-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCC(=O)N1CCCn2nc(CNc3ncnc4nc[nH]c34)cc2C1
InChIInChI=1S/C15H18N8O/c1-10(24)22-3-2-4-23-12(7-22)5-11(21-23)6-16-14-13-15(18-8-17-13)20-9-19-14/h5,8-9H,2-4,6-7H2,1H3,(H2,16,17,18,19,20)
InChIKeyPKMOVXXZXZUGHK-UHFFFAOYSA-N
XLogP0.91
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(7H-purin-6-ylamino)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-[[(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
N,N-dimethyl-2-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 70729401
4-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-2-methoxypyridine-3-carbonitrile
CID 70724201
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
1-[2-[[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 70744823
cyclobutyl-[2-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 70767265
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
N-[(6-methyl-3-pyridinyl)methyl]-7H-purin-6-amine
CID 60965843
(7H-purin-6-ylamino)methanol
CID 86209273
cyclobutyl-[2-[(thieno[2,3-d]pyrimidin-4-ylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 118782375
2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid
CID 114285512
6-ethyl-2-methoxy-3-[(7H-purin-6-ylamino)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 56863474

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(7H-purin-6-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The IUPAC name of 1-[2-[(7H-purin-6-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (CID 70740937) is 1-[2-[(7H-purin-6-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[(7H-purin-6-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The canonical SMILES for 1-[2-[(7H-purin-6-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is CC(=O)N1CCCn2nc(CNc3ncnc4nc[nH]c34)cc2C1.
What is the InChIKey of 1-[2-[(7H-purin-6-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The InChIKey is PKMOVXXZXZUGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N8O/c1-10(24)22-3-2-4-23-12(7-22)5-11(21-23)6-16-14-13-15(18-8-17-13)20-9-19-14/h5,8-9H,2-4,6-7H2,1H3,(H2,16,17,18,19,20).
What are the key properties of 1-[2-[(7H-purin-6-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
1-[2-[(7H-purin-6-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone has a molecular weight of 326.36 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(7H-purin-6-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is sourced from PubChem (CID 70740937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).