[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone

C27H30N6O2 — CID 58072658

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 58072658) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
• PubChem CID: 58072658
• Molecular Formula: C27H30N6O2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.24
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CC[C@H](N(C)C)C3)c(OC)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C27H30N6O2/c1-5-23-21(9-6-18-7-11-25(28)29-15-18)26(31-17-30-23)19-8-10-22(24(14-19)35-4)27(34)33-13-12-20(16-33)32(2)3/h7-8,10-11,14-15,17,20H,5,12-13,16H2,1-4H3,(H2,28,29)/t20-/m0/s1
• InChIKey: YSQGOGPDEDVEFK-FQEVSTJZSA-N
• XLogP: 2.87
• TPSA: 97.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 58072658) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CC[C@H](N(C)C)C3)c(OC)c2)c1C#Cc1ccc(N)nc1.

What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?

The InChIKey is YSQGOGPDEDVEFK-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-5-23-21(9-6-18-7-11-25(28)29-15-18)26(31-17-30-23)19-8-10-22(24(14-19)35-4)27(34)33-13-12-20(16-33)32(2)3/h7-8,10-11,14-15,17,20H,5,12-13,16H2,1-4H3,(H2,28,29)/t20-/m0/s1.

What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 470.58 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 58072658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).