1-[4-[2-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrimidin-4-yl]piperidin-1-yl]ethanone

C31H39N5O2 — CID 175382807

About 1-[4-[2-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrimidin-4-yl]piperidin-1-yl]ethanone

1-[4-[2-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 175382807) has the molecular formula C31H39N5O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is 1-[4-[2-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
• PubChem CID: 175382807
• Molecular Formula: C31H39N5O2
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.31
• IUPAC Name: 1-[4-[2-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(c2ccnc(-c3cncc(C(O)(c4ccc(C(C)C)cc4)C4(C)CN(C)C4)c3)n2)CC1
• InChI: InChI=1S/C31H39N5O2/c1-21(2)23-6-8-26(9-7-23)31(38,30(4)19-35(5)20-30)27-16-25(17-32-18-27)29-33-13-10-28(34-29)24-11-14-36(15-12-24)22(3)37/h6-10,13,16-18,21,24,38H,11-12,14-15,19-20H2,1-5H3
• InChIKey: CARUECAYZZILGY-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[2-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 175382807) is 1-[4-[2-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrimidin-4-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrimidin-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2ccnc(-c3cncc(C(O)(c4ccc(C(C)C)cc4)C4(C)CN(C)C4)c3)n2)CC1.

What is the InChIKey of 1-[4-[2-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?

The InChIKey is CARUECAYZZILGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O2/c1-21(2)23-6-8-26(9-7-23)31(38,30(4)19-35(5)20-30)27-16-25(17-32-18-27)29-33-13-10-28(34-29)24-11-14-36(15-12-24)22(3)37/h6-10,13,16-18,21,24,38H,11-12,14-15,19-20H2,1-5H3.

What are the key properties of 1-[4-[2-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?

1-[4-[2-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 513.69 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 175382807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).