1-[3-(4-amino-5-ethanimidoyl-6-methylsulfanylpyrimidin-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;1-[4-butyl-3-[4-chloro-3-methyl-1-[(2S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-3-methylpentan-1-one;ethane

C50H76ClN11O4S — CID 178104803

About 1-[3-(4-amino-5-ethanimidoyl-6-methylsulfanylpyrimidin-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;1-[4-butyl-3-[4-chloro-3-methyl-1-[(2S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-3-methylpentan-1-one;ethane

1-[3-(4-amino-5-ethanimidoyl-6-methylsulfanylpyrimidin-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;1-[4-butyl-3-[4-chloro-3-methyl-1-[(2S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-3-methylpentan-1-one;ethane (PubChem CID 178104803) has the molecular formula C50H76ClN11O4S and a molecular weight of 962.75 g/mol. Its IUPAC name is 1-[3-(4-amino-5-ethanimidoyl-6-methylsulfanylpyrimidin-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;1-[4-butyl-3-[4-chloro-3-methyl-1-[(2S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-3-methylpentan-1-one;ethane.

Molecular Properties

• Compound Name: 1-[3-(4-amino-5-ethanimidoyl-6-methylsulfanylpyrimidin-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;1-[4-butyl-3-[4-chloro-3-methyl-1-[(2S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-3-methylpentan-1-one;ethane
• PubChem CID: 178104803
• Molecular Formula: C50H76ClN11O4S
• Molecular Weight: 962.75 g/mol
• Exact Mass: 961.55
• IUPAC Name: 1-[3-(4-amino-5-ethanimidoyl-6-methylsulfanylpyrimidin-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;1-[4-butyl-3-[4-chloro-3-methyl-1-[(2S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-3-methylpentan-1-one;ethane
• SMILES: CC.CC.CCCCc1c(-c2nc(Cl)c3c(C)nn([C@@H](C)C(C)N4CCCC4)c3n2)noc1C(=O)CC(C)CC.[H]/N=C(\C)c1c(N)nc(-c2noc3c2CCCC3C(=O)CCCC)nc1SC
• InChI: InChI=1S/C27H39ClN6O2.C19H25N5O2S.2C2H6/c1-7-9-12-20-23(32-36-24(20)21(35)15-16(3)8-2)26-29-25(28)22-17(4)31-34(27(22)30-26)19(6)18(5)33-13-10-11-14-33;1-4-5-9-13(25)11-7-6-8-12-15(24-26-16(11)12)18-22-17(21)14(10(2)20)19(23-18)27-3;2*1-2/h16,18-19H,7-15H2,1-6H3;11,20H,4-9H2,1-3H3,(H2,21,22,23);2*1-2H3/b;20-10+;;/t16?,18?,19-;;;/m0.../s1
• InChIKey: HRTFQGRFGDOBRC-PKRCHMQXSA-N
• XLogP: 12.50
• TPSA: 208.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.75
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-5-ethanimidoyl-6-methylsulfanylpyrimidin-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;1-[4-butyl-3-[4-chloro-3-methyl-1-[(2S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-3-methylpentan-1-one;ethane?

The IUPAC name of 1-[3-(4-amino-5-ethanimidoyl-6-methylsulfanylpyrimidin-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;1-[4-butyl-3-[4-chloro-3-methyl-1-[(2S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-3-methylpentan-1-one;ethane (CID 178104803) is 1-[3-(4-amino-5-ethanimidoyl-6-methylsulfanylpyrimidin-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;1-[4-butyl-3-[4-chloro-3-methyl-1-[(2S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-3-methylpentan-1-one;ethane.

What is the SMILES notation for 1-[3-(4-amino-5-ethanimidoyl-6-methylsulfanylpyrimidin-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;1-[4-butyl-3-[4-chloro-3-methyl-1-[(2S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-3-methylpentan-1-one;ethane?

The canonical SMILES for 1-[3-(4-amino-5-ethanimidoyl-6-methylsulfanylpyrimidin-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;1-[4-butyl-3-[4-chloro-3-methyl-1-[(2S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-3-methylpentan-1-one;ethane is CC.CC.CCCCc1c(-c2nc(Cl)c3c(C)nn([C@@H](C)C(C)N4CCCC4)c3n2)noc1C(=O)CC(C)CC.[H]/N=C(\C)c1c(N)nc(-c2noc3c2CCCC3C(=O)CCCC)nc1SC.

What is the InChIKey of 1-[3-(4-amino-5-ethanimidoyl-6-methylsulfanylpyrimidin-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;1-[4-butyl-3-[4-chloro-3-methyl-1-[(2S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-3-methylpentan-1-one;ethane?

The InChIKey is HRTFQGRFGDOBRC-PKRCHMQXSA-N. The full InChI is InChI=1S/C27H39ClN6O2.C19H25N5O2S.2C2H6/c1-7-9-12-20-23(32-36-24(20)21(35)15-16(3)8-2)26-29-25(28)22-17(4)31-34(27(22)30-26)19(6)18(5)33-13-10-11-14-33;1-4-5-9-13(25)11-7-6-8-12-15(24-26-16(11)12)18-22-17(21)14(10(2)20)19(23-18)27-3;2*1-2/h16,18-19H,7-15H2,1-6H3;11,20H,4-9H2,1-3H3,(H2,21,22,23);2*1-2H3/b;20-10+;;/t16?,18?,19-;;;/m0.../s1.

What are the key properties of 1-[3-(4-amino-5-ethanimidoyl-6-methylsulfanylpyrimidin-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;1-[4-butyl-3-[4-chloro-3-methyl-1-[(2S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-3-methylpentan-1-one;ethane?

1-[3-(4-amino-5-ethanimidoyl-6-methylsulfanylpyrimidin-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;1-[4-butyl-3-[4-chloro-3-methyl-1-[(2S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-3-methylpentan-1-one;ethane has a molecular weight of 962.75 g/mol, XLogP of 12.50, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-amino-5-ethanimidoyl-6-methylsulfanylpyrimidin-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]pentan-1-one;1-[4-butyl-3-[4-chloro-3-methyl-1-[(2S)-3-pyrrolidin-1-ylbutan-2-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-3-methylpentan-1-one;ethane is sourced from PubChem (CID 178104803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).