1-[3-[4-chloro-3-methyl-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane

C27H41ClN6O2 — CID 178104883

About 1-[3-[4-chloro-3-methyl-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane

1-[3-[4-chloro-3-methyl-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane (PubChem CID 178104883) has the molecular formula C27H41ClN6O2 and a molecular weight of 517.12 g/mol. Its IUPAC name is 1-[3-[4-chloro-3-methyl-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane.

Molecular Properties

• Compound Name: 1-[3-[4-chloro-3-methyl-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane
• PubChem CID: 178104883
• Molecular Formula: C27H41ClN6O2
• Molecular Weight: 517.12 g/mol
• Exact Mass: 516.30
• IUPAC Name: 1-[3-[4-chloro-3-methyl-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane
• SMILES: CC.CCCCC(=O)C1CCCc2c(-c3nc(Cl)c4c(C)nn(CC(C)N(C)CCC)c4n3)noc21
• InChI: InChI=1S/C25H35ClN6O2.C2H6/c1-6-8-12-19(33)17-10-9-11-18-21(30-34-22(17)18)24-27-23(26)20-16(4)29-32(25(20)28-24)14-15(3)31(5)13-7-2;1-2/h15,17H,6-14H2,1-5H3;1-2H3
• InChIKey: JATXIOAFLZKYHG-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 89.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.12
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-3-methyl-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane?

The IUPAC name of 1-[3-[4-chloro-3-methyl-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane (CID 178104883) is 1-[3-[4-chloro-3-methyl-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane.

What is the SMILES notation for 1-[3-[4-chloro-3-methyl-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane?

The canonical SMILES for 1-[3-[4-chloro-3-methyl-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane is CC.CCCCC(=O)C1CCCc2c(-c3nc(Cl)c4c(C)nn(CC(C)N(C)CCC)c4n3)noc21.

What is the InChIKey of 1-[3-[4-chloro-3-methyl-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane?

The InChIKey is JATXIOAFLZKYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN6O2.C2H6/c1-6-8-12-19(33)17-10-9-11-18-21(30-34-22(17)18)24-27-23(26)20-16(4)29-32(25(20)28-24)14-15(3)31(5)13-7-2;1-2/h15,17H,6-14H2,1-5H3;1-2H3.

What are the key properties of 1-[3-[4-chloro-3-methyl-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane?

1-[3-[4-chloro-3-methyl-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane has a molecular weight of 517.12 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-chloro-3-methyl-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;ethane is sourced from PubChem (CID 178104883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).