4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine

C27H33ClN8O — CID 162656035

About 4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine

4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 162656035) has the molecular formula C27H33ClN8O and a molecular weight of 521.07 g/mol. Its IUPAC name is 4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine
• PubChem CID: 162656035
• Molecular Formula: C27H33ClN8O
• Molecular Weight: 521.07 g/mol
• Exact Mass: 520.25
• IUPAC Name: 4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine
• SMILES: CCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(Cc3ccn(C)n3)C2)n1
• InChI: InChI=1S/C27H33ClN8O/c1-4-35(5-2)18-24-25(26(33-37-24)19-7-6-8-20(28)15-19)23-9-12-29-27(31-23)30-21-11-14-36(16-21)17-22-10-13-34(3)32-22/h6-10,12-13,15,21H,4-5,11,14,16-18H2,1-3H3,(H,29,30,31)/t21-/m1/s1
• InChIKey: MHNJHTKSXSKRHT-OAQYLSRUSA-N
• XLogP: 4.71
• TPSA: 88.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.07
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine?

The IUPAC name of 4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine (CID 162656035) is 4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine?

The canonical SMILES for 4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine is CCN(CC)Cc1onc(-c2cccc(Cl)c2)c1-c1ccnc(N[C@@H]2CCN(Cc3ccn(C)n3)C2)n1.

What is the InChIKey of 4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine?

The InChIKey is MHNJHTKSXSKRHT-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H33ClN8O/c1-4-35(5-2)18-24-25(26(33-37-24)19-7-6-8-20(28)15-19)23-9-12-29-27(31-23)30-21-11-14-36(16-21)17-22-10-13-34(3)32-22/h6-10,12-13,15,21H,4-5,11,14,16-18H2,1-3H3,(H,29,30,31)/t21-/m1/s1.

What are the key properties of 4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine?

4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 521.07 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 162656035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).