4-[6-[methyl(oxolan-3-yl)amino]-5-pent-1-ynyl-3-pyridinyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]pyrimidin-2-amine

C29H35N7O2 — CID 144686745

About 4-[6-[methyl(oxolan-3-yl)amino]-5-pent-1-ynyl-3-pyridinyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]pyrimidin-2-amine

4-[6-[methyl(oxolan-3-yl)amino]-5-pent-1-ynyl-3-pyridinyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]pyrimidin-2-amine (PubChem CID 144686745) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 4-[6-[methyl(oxolan-3-yl)amino]-5-pent-1-ynyl-3-pyridinyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[6-[methyl(oxolan-3-yl)amino]-5-pent-1-ynyl-3-pyridinyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]pyrimidin-2-amine
• PubChem CID: 144686745
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: 4-[6-[methyl(oxolan-3-yl)amino]-5-pent-1-ynyl-3-pyridinyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]pyrimidin-2-amine
• SMILES: CCCC#Cc1cc(-c2ccnc(Nc3ccc(CN4CCOCC4)nc3)n2)cnc1N(C)C1CCOC1
• InChI: InChI=1S/C29H35N7O2/c1-3-4-5-6-22-17-23(18-32-28(22)35(2)26-10-14-38-21-26)27-9-11-30-29(34-27)33-24-7-8-25(31-19-24)20-36-12-15-37-16-13-36/h7-9,11,17-19,26H,3-4,10,12-16,20-21H2,1-2H3,(H,30,33,34)
• InChIKey: GTQJGLHDKKVHTQ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 88.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
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 4-[6-[methyl(oxolan-3-yl)amino]-5-pent-1-ynyl-3-pyridinyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]pyrimidin-2-amine?

The IUPAC name of 4-[6-[methyl(oxolan-3-yl)amino]-5-pent-1-ynyl-3-pyridinyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]pyrimidin-2-amine (CID 144686745) is 4-[6-[methyl(oxolan-3-yl)amino]-5-pent-1-ynyl-3-pyridinyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[6-[methyl(oxolan-3-yl)amino]-5-pent-1-ynyl-3-pyridinyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for 4-[6-[methyl(oxolan-3-yl)amino]-5-pent-1-ynyl-3-pyridinyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]pyrimidin-2-amine is CCCC#Cc1cc(-c2ccnc(Nc3ccc(CN4CCOCC4)nc3)n2)cnc1N(C)C1CCOC1.

What is the InChIKey of 4-[6-[methyl(oxolan-3-yl)amino]-5-pent-1-ynyl-3-pyridinyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]pyrimidin-2-amine?

The InChIKey is GTQJGLHDKKVHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-3-4-5-6-22-17-23(18-32-28(22)35(2)26-10-14-38-21-26)27-9-11-30-29(34-27)33-24-7-8-25(31-19-24)20-36-12-15-37-16-13-36/h7-9,11,17-19,26H,3-4,10,12-16,20-21H2,1-2H3,(H,30,33,34).

What are the key properties of 4-[6-[methyl(oxolan-3-yl)amino]-5-pent-1-ynyl-3-pyridinyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]pyrimidin-2-amine?

4-[6-[methyl(oxolan-3-yl)amino]-5-pent-1-ynyl-3-pyridinyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]pyrimidin-2-amine has a molecular weight of 513.65 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[methyl(oxolan-3-yl)amino]-5-pent-1-ynyl-3-pyridinyl]-N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 144686745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).