N-[5-[[4-[6-[(3S)-3-fluoropyrrolidin-1-yl]-5-pent-1-ynyl-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide

C30H35FN8O2 — CID 90369630

About N-[5-[[4-[6-[(3S)-3-fluoropyrrolidin-1-yl]-5-pent-1-ynyl-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide

N-[5-[[4-[6-[(3S)-3-fluoropyrrolidin-1-yl]-5-pent-1-ynyl-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide (PubChem CID 90369630) has the molecular formula C30H35FN8O2 and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[5-[[4-[6-[(3S)-3-fluoropyrrolidin-1-yl]-5-pent-1-ynyl-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[5-[[4-[6-[(3S)-3-fluoropyrrolidin-1-yl]-5-pent-1-ynyl-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide
• PubChem CID: 90369630
• Molecular Formula: C30H35FN8O2
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.29
• IUPAC Name: N-[5-[[4-[6-[(3S)-3-fluoropyrrolidin-1-yl]-5-pent-1-ynyl-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide
• SMILES: CCCC#Cc1cc(-c2ccnc(Nc3ccc(NC(=O)CN4CCC(O)CC4)nc3)n2)cnc1N1CC[C@H](F)C1
• InChI: InChI=1S/C30H35FN8O2/c1-2-3-4-5-21-16-22(17-34-29(21)39-15-9-23(31)19-39)26-8-12-32-30(36-26)35-24-6-7-27(33-18-24)37-28(41)20-38-13-10-25(40)11-14-38/h6-8,12,16-18,23,25,40H,2-3,9-11,13-15,19-20H2,1H3,(H,32,35,36)(H,33,37,41)/t23-/m0/s1
• InChIKey: ZQHYEUWDEMHZRJ-QHCPKHFHSA-N
• XLogP: 3.77
• TPSA: 119.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[6-[(3S)-3-fluoropyrrolidin-1-yl]-5-pent-1-ynyl-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide?

The IUPAC name of N-[5-[[4-[6-[(3S)-3-fluoropyrrolidin-1-yl]-5-pent-1-ynyl-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide (CID 90369630) is N-[5-[[4-[6-[(3S)-3-fluoropyrrolidin-1-yl]-5-pent-1-ynyl-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide.

What is the SMILES notation for N-[5-[[4-[6-[(3S)-3-fluoropyrrolidin-1-yl]-5-pent-1-ynyl-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide?

The canonical SMILES for N-[5-[[4-[6-[(3S)-3-fluoropyrrolidin-1-yl]-5-pent-1-ynyl-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide is CCCC#Cc1cc(-c2ccnc(Nc3ccc(NC(=O)CN4CCC(O)CC4)nc3)n2)cnc1N1CC[C@H](F)C1.

What is the InChIKey of N-[5-[[4-[6-[(3S)-3-fluoropyrrolidin-1-yl]-5-pent-1-ynyl-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide?

The InChIKey is ZQHYEUWDEMHZRJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H35FN8O2/c1-2-3-4-5-21-16-22(17-34-29(21)39-15-9-23(31)19-39)26-8-12-32-30(36-26)35-24-6-7-27(33-18-24)37-28(41)20-38-13-10-25(40)11-14-38/h6-8,12,16-18,23,25,40H,2-3,9-11,13-15,19-20H2,1H3,(H,32,35,36)(H,33,37,41)/t23-/m0/s1.

What are the key properties of N-[5-[[4-[6-[(3S)-3-fluoropyrrolidin-1-yl]-5-pent-1-ynyl-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide?

N-[5-[[4-[6-[(3S)-3-fluoropyrrolidin-1-yl]-5-pent-1-ynyl-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide has a molecular weight of 558.66 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[6-[(3S)-3-fluoropyrrolidin-1-yl]-5-pent-1-ynyl-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide is sourced from PubChem (CID 90369630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).