[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]methanone

C25H26N6O3 — CID 42422165

About [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]methanone

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]methanone (PubChem CID 42422165) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]methanone
• PubChem CID: 42422165
• Molecular Formula: C25H26N6O3
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.21
• IUPAC Name: [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]methanone
• SMILES: COc1ccccc1-c1ccnc(-n2ncc(C(=O)N3CC[C@H](N(C)C)C3)c2-c2ccco2)n1
• InChI: InChI=1S/C25H26N6O3/c1-29(2)17-11-13-30(16-17)24(32)19-15-27-31(23(19)22-9-6-14-34-22)25-26-12-10-20(28-25)18-7-4-5-8-21(18)33-3/h4-10,12,14-15,17H,11,13,16H2,1-3H3/t17-/m0/s1
• InChIKey: DARJEIURXNSYPR-KRWDZBQOSA-N
• XLogP: 3.37
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]methanone?

The IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]methanone (CID 42422165) is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]methanone.

What is the SMILES notation for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]methanone?

The canonical SMILES for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]methanone is COc1ccccc1-c1ccnc(-n2ncc(C(=O)N3CC[C@H](N(C)C)C3)c2-c2ccco2)n1.

What is the InChIKey of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]methanone?

The InChIKey is DARJEIURXNSYPR-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-29(2)17-11-13-30(16-17)24(32)19-15-27-31(23(19)22-9-6-14-34-22)25-26-12-10-20(28-25)18-7-4-5-8-21(18)33-3/h4-10,12,14-15,17H,11,13,16H2,1-3H3/t17-/m0/s1.

What are the key properties of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]methanone?

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]methanone has a molecular weight of 458.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]methanone is sourced from PubChem (CID 42422165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).