cyclobutyl-[5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol

C18H26N6O — CID 91774579

IUPACcyclobutyl-[5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
SMILESCNc1cc(C)nc(N2CCCn3nc(C(O)C4CCC4)cc3C2)n1
InChIInChI=1S/C18H26N6O/c1-12-9-16(19-2)21-18(20-12)23-7-4-8-24-14(11-23)10-15(22-24)17(25)13-5-3-6-13/h9-10,13,17,25H,3-8,11H2,1-2H3,(H,19,20,21)
InChIKeyIVDYPGWLLUJDRE-UHFFFAOYSA-N
MW342.45 g/mol
LogP2.27
Rot. Bonds4

About cyclobutyl-[5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol

cyclobutyl-[5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol (PubChem CID 91774579) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is cyclobutyl-[5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol.

Molecular Properties

Compound Namecyclobutyl-[5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
PubChem CID91774579
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Namecyclobutyl-[5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
SMILESCNc1cc(C)nc(N2CCCn3nc(C(O)C4CCC4)cc3C2)n1
InChIInChI=1S/C18H26N6O/c1-12-9-16(19-2)21-18(20-12)23-7-4-8-24-14(11-23)10-15(22-24)17(25)13-5-3-6-13/h9-10,13,17,25H,3-8,11H2,1-2H3,(H,19,20,21)
InChIKeyIVDYPGWLLUJDRE-UHFFFAOYSA-N
XLogP2.27
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The IUPAC name of cyclobutyl-[5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol (CID 91774579) is cyclobutyl-[5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol.
What is the SMILES notation for cyclobutyl-[5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The canonical SMILES for cyclobutyl-[5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol is CNc1cc(C)nc(N2CCCn3nc(C(O)C4CCC4)cc3C2)n1.
What is the InChIKey of cyclobutyl-[5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The InChIKey is IVDYPGWLLUJDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-12-9-16(19-2)21-18(20-12)23-7-4-8-24-14(11-23)10-15(22-24)17(25)13-5-3-6-13/h9-10,13,17,25H,3-8,11H2,1-2H3,(H,19,20,21).
What are the key properties of cyclobutyl-[5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
cyclobutyl-[5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol has a molecular weight of 342.45 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol is sourced from PubChem (CID 91774579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).