ethane;2-(4-fluorophenyl)-3-methyl-N-[3-[3-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-pyridinyl]buta-1,3-dien-2-yl]pyridin-4-amine;methane

C38H47FN6 — CID 145244878

About ethane;2-(4-fluorophenyl)-3-methyl-N-[3-[3-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-pyridinyl]buta-1,3-dien-2-yl]pyridin-4-amine;methane

ethane;2-(4-fluorophenyl)-3-methyl-N-[3-[3-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-pyridinyl]buta-1,3-dien-2-yl]pyridin-4-amine;methane (PubChem CID 145244878) has the molecular formula C38H47FN6 and a molecular weight of 606.83 g/mol. Its IUPAC name is ethane;2-(4-fluorophenyl)-3-methyl-N-[3-[3-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-pyridinyl]buta-1,3-dien-2-yl]pyridin-4-amine;methane.

Molecular Properties

• Compound Name: ethane;2-(4-fluorophenyl)-3-methyl-N-[3-[3-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-pyridinyl]buta-1,3-dien-2-yl]pyridin-4-amine;methane
• PubChem CID: 145244878
• Molecular Formula: C38H47FN6
• Molecular Weight: 606.83 g/mol
• Exact Mass: 606.38
• IUPAC Name: ethane;2-(4-fluorophenyl)-3-methyl-N-[3-[3-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-pyridinyl]buta-1,3-dien-2-yl]pyridin-4-amine;methane
• SMILES: C.C=C(CC1CCNCC1)Nc1cncc(-c2ccc(C)c(C(=C)C(=C)Nc3ccnc(-c4ccc(F)cc4)c3C)n2)c1.CC
• InChI: InChI=1S/C35H37FN6.C2H6.CH4/c1-22-6-11-33(29-19-31(21-38-20-29)40-23(2)18-27-12-15-37-16-13-27)42-34(22)24(3)26(5)41-32-14-17-39-35(25(32)4)28-7-9-30(36)10-8-28;1-2;/h6-11,14,17,19-21,27,37,40H,2-3,5,12-13,15-16,18H2,1,4H3,(H,39,41);1-2H3;1H4
• InChIKey: PEORQNSFDDBXSB-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 74.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.83
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-fluorophenyl)-3-methyl-N-[3-[3-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-pyridinyl]buta-1,3-dien-2-yl]pyridin-4-amine;methane?

The IUPAC name of ethane;2-(4-fluorophenyl)-3-methyl-N-[3-[3-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-pyridinyl]buta-1,3-dien-2-yl]pyridin-4-amine;methane (CID 145244878) is ethane;2-(4-fluorophenyl)-3-methyl-N-[3-[3-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-pyridinyl]buta-1,3-dien-2-yl]pyridin-4-amine;methane.

What is the SMILES notation for ethane;2-(4-fluorophenyl)-3-methyl-N-[3-[3-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-pyridinyl]buta-1,3-dien-2-yl]pyridin-4-amine;methane?

The canonical SMILES for ethane;2-(4-fluorophenyl)-3-methyl-N-[3-[3-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-pyridinyl]buta-1,3-dien-2-yl]pyridin-4-amine;methane is C.C=C(CC1CCNCC1)Nc1cncc(-c2ccc(C)c(C(=C)C(=C)Nc3ccnc(-c4ccc(F)cc4)c3C)n2)c1.CC.

What is the InChIKey of ethane;2-(4-fluorophenyl)-3-methyl-N-[3-[3-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-pyridinyl]buta-1,3-dien-2-yl]pyridin-4-amine;methane?

The InChIKey is PEORQNSFDDBXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN6.C2H6.CH4/c1-22-6-11-33(29-19-31(21-38-20-29)40-23(2)18-27-12-15-37-16-13-27)42-34(22)24(3)26(5)41-32-14-17-39-35(25(32)4)28-7-9-30(36)10-8-28;1-2;/h6-11,14,17,19-21,27,37,40H,2-3,5,12-13,15-16,18H2,1,4H3,(H,39,41);1-2H3;1H4.

What are the key properties of ethane;2-(4-fluorophenyl)-3-methyl-N-[3-[3-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-pyridinyl]buta-1,3-dien-2-yl]pyridin-4-amine;methane?

ethane;2-(4-fluorophenyl)-3-methyl-N-[3-[3-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-pyridinyl]buta-1,3-dien-2-yl]pyridin-4-amine;methane has a molecular weight of 606.83 g/mol, XLogP of 9.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-(4-fluorophenyl)-3-methyl-N-[3-[3-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-pyridinyl]buta-1,3-dien-2-yl]pyridin-4-amine;methane is sourced from PubChem (CID 145244878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).