[2-[[(2-aminopyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone

C17H23N7O — CID 70714900

IUPAC[2-[[(2-aminopyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone
SMILESNc1nccc(NCc2cc3n(n2)CCCN(C(=O)C2CCC2)C3)n1
InChIInChI=1S/C17H23N7O/c18-17-19-6-5-15(21-17)20-10-13-9-14-11-23(7-2-8-24(14)22-13)16(25)12-3-1-4-12/h5-6,9,12H,1-4,7-8,10-11H2,(H3,18,19,20,21)
InChIKeyJGSCMCYOVQJDLT-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.40
Rot. Bonds4

About [2-[[(2-aminopyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone

[2-[[(2-aminopyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone (PubChem CID 70714900) has the molecular formula C17H23N7O and a molecular weight of 341.42 g/mol. Its IUPAC name is [2-[[(2-aminopyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[2-[[(2-aminopyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone
PubChem CID70714900
Molecular FormulaC17H23N7O
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name[2-[[(2-aminopyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone
SMILESNc1nccc(NCc2cc3n(n2)CCCN(C(=O)C2CCC2)C3)n1
InChIInChI=1S/C17H23N7O/c18-17-19-6-5-15(21-17)20-10-13-9-14-11-23(7-2-8-24(14)22-13)16(25)12-3-1-4-12/h5-6,9,12H,1-4,7-8,10-11H2,(H3,18,19,20,21)
InChIKeyJGSCMCYOVQJDLT-UHFFFAOYSA-N
XLogP1.40
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2-aminopyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone?
The IUPAC name of [2-[[(2-aminopyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone (CID 70714900) is [2-[[(2-aminopyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone.
What is the SMILES notation for [2-[[(2-aminopyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone?
The canonical SMILES for [2-[[(2-aminopyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone is Nc1nccc(NCc2cc3n(n2)CCCN(C(=O)C2CCC2)C3)n1.
What is the InChIKey of [2-[[(2-aminopyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone?
The InChIKey is JGSCMCYOVQJDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O/c18-17-19-6-5-15(21-17)20-10-13-9-14-11-23(7-2-8-24(14)22-13)16(25)12-3-1-4-12/h5-6,9,12H,1-4,7-8,10-11H2,(H3,18,19,20,21).
What are the key properties of [2-[[(2-aminopyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone?
[2-[[(2-aminopyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone has a molecular weight of 341.42 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2-aminopyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone is sourced from PubChem (CID 70714900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).