[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]methanone

C25H29ClN6O — CID 124954827

About [(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]methanone

[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]methanone (PubChem CID 124954827) has the molecular formula C25H29ClN6O and a molecular weight of 465.00 g/mol. Its IUPAC name is [(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]methanone
• PubChem CID: 124954827
• Molecular Formula: C25H29ClN6O
• Molecular Weight: 465.00 g/mol
• Exact Mass: 464.21
• IUPAC Name: [(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]methanone
• SMILES: CN1CCC(Cn2cc(C(=O)N3CCC[C@H]3c3ccnc(-c4cccc(Cl)c4)n3)cn2)CC1
• InChI: InChI=1S/C25H29ClN6O/c1-30-12-8-18(9-13-30)16-31-17-20(15-28-31)25(33)32-11-3-6-23(32)22-7-10-27-24(29-22)19-4-2-5-21(26)14-19/h2,4-5,7,10,14-15,17-18,23H,3,6,8-9,11-13,16H2,1H3/t23-/m0/s1
• InChIKey: FFJWGDAAMFWZSX-QHCPKHFHSA-N
• XLogP: 4.31
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.00
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]methanone?

The IUPAC name of [(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]methanone (CID 124954827) is [(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]methanone.

What is the SMILES notation for [(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]methanone?

The canonical SMILES for [(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]methanone is CN1CCC(Cn2cc(C(=O)N3CCC[C@H]3c3ccnc(-c4cccc(Cl)c4)n3)cn2)CC1.

What is the InChIKey of [(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]methanone?

The InChIKey is FFJWGDAAMFWZSX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29ClN6O/c1-30-12-8-18(9-13-30)16-31-17-20(15-28-31)25(33)32-11-3-6-23(32)22-7-10-27-24(29-22)19-4-2-5-21(26)14-19/h2,4-5,7,10,14-15,17-18,23H,3,6,8-9,11-13,16H2,1H3/t23-/m0/s1.

What are the key properties of [(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]methanone?

[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]methanone has a molecular weight of 465.00 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]methanone is sourced from PubChem (CID 124954827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).