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

C18H25N7O — CID 70760492

IUPAC[2-[[(2-amino-6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone
SMILESCc1cc(NCc2cc3n(n2)CCCN(C(=O)C2CCC2)C3)nc(N)n1
InChIInChI=1S/C18H25N7O/c1-12-8-16(22-18(19)21-12)20-10-14-9-15-11-24(6-3-7-25(15)23-14)17(26)13-4-2-5-13/h8-9,13H,2-7,10-11H2,1H3,(H3,19,20,21,22)
InChIKeySQRWJOWZBWXORE-UHFFFAOYSA-N
MW355.45 g/mol
LogP1.71
Rot. Bonds4

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

[2-[[(2-amino-6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone (PubChem CID 70760492) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is [2-[[(2-amino-6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[2-[[(2-amino-6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone
PubChem CID70760492
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name[2-[[(2-amino-6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone
SMILESCc1cc(NCc2cc3n(n2)CCCN(C(=O)C2CCC2)C3)nc(N)n1
InChIInChI=1S/C18H25N7O/c1-12-8-16(22-18(19)21-12)20-10-14-9-15-11-24(6-3-7-25(15)23-14)17(26)13-4-2-5-13/h8-9,13H,2-7,10-11H2,1H3,(H3,19,20,21,22)
InChIKeySQRWJOWZBWXORE-UHFFFAOYSA-N
XLogP1.71
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2-amino-6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone?
The IUPAC name of [2-[[(2-amino-6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone (CID 70760492) is [2-[[(2-amino-6-methylpyrimidin-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-amino-6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone?
The canonical SMILES for [2-[[(2-amino-6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone is Cc1cc(NCc2cc3n(n2)CCCN(C(=O)C2CCC2)C3)nc(N)n1.
What is the InChIKey of [2-[[(2-amino-6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone?
The InChIKey is SQRWJOWZBWXORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O/c1-12-8-16(22-18(19)21-12)20-10-14-9-15-11-24(6-3-7-25(15)23-14)17(26)13-4-2-5-13/h8-9,13H,2-7,10-11H2,1H3,(H3,19,20,21,22).
What are the key properties of [2-[[(2-amino-6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone?
[2-[[(2-amino-6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone has a molecular weight of 355.45 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2-amino-6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-cyclobutylmethanone is sourced from PubChem (CID 70760492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).