[2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone

C28H30ClN5O — CID 58072718

About [2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone

[2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 58072718) has the molecular formula C28H30ClN5O and a molecular weight of 488.04 g/mol. Its IUPAC name is [2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
• PubChem CID: 58072718
• Molecular Formula: C28H30ClN5O
• Molecular Weight: 488.04 g/mol
• Exact Mass: 487.21
• IUPAC Name: [2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
• SMILES: CCc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CC[C@H](N(C)C)C3)c(Cl)c2)cn1
• InChI: InChI=1S/C28H30ClN5O/c1-5-21-10-7-19(16-30-21)8-11-24-26(6-2)31-18-32-27(24)20-9-12-23(25(29)15-20)28(35)34-14-13-22(17-34)33(3)4/h7,9-10,12,15-16,18,22H,5-6,13-14,17H2,1-4H3/t22-/m0/s1
• InChIKey: GJPPUBMBWXILER-QFIPXVFZSA-N
• XLogP: 4.49
• TPSA: 62.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.04
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?

The IUPAC name of [2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 58072718) is [2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?

The canonical SMILES for [2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is CCc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CC[C@H](N(C)C)C3)c(Cl)c2)cn1.

What is the InChIKey of [2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?

The InChIKey is GJPPUBMBWXILER-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30ClN5O/c1-5-21-10-7-19(16-30-21)8-11-24-26(6-2)31-18-32-27(24)20-9-12-23(25(29)15-20)28(35)34-14-13-22(17-34)33(3)4/h7,9-10,12,15-16,18,22H,5-6,13-14,17H2,1-4H3/t22-/m0/s1.

What are the key properties of [2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?

[2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 488.04 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 58072718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).