4-[(3-methyl-2,3-dihydrofuro[2,3-b]pyridin-5-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide

C27H32N8O2 — CID 139482509

About 4-[(3-methyl-2,3-dihydrofuro[2,3-b]pyridin-5-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide

4-[(3-methyl-2,3-dihydrofuro[2,3-b]pyridin-5-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 139482509) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 4-[(3-methyl-2,3-dihydrofuro[2,3-b]pyridin-5-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-methyl-2,3-dihydrofuro[2,3-b]pyridin-5-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
• PubChem CID: 139482509
• Molecular Formula: C27H32N8O2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.26
• IUPAC Name: 4-[(3-methyl-2,3-dihydrofuro[2,3-b]pyridin-5-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cnc2c(c1)C(C)CO2
• InChI: InChI=1S/C27H32N8O2/c1-4-9-28-25(36)23-16-30-27(32-19-5-7-21(8-6-19)35-12-10-34(3)11-13-35)33-24(23)31-20-14-22-18(2)17-37-26(22)29-15-20/h4-8,14-16,18H,1,9-13,17H2,2-3H3,(H,28,36)(H2,30,31,32,33)
• InChIKey: JZIAJXYTHMBEOY-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 107.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-2,3-dihydrofuro[2,3-b]pyridin-5-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The IUPAC name of 4-[(3-methyl-2,3-dihydrofuro[2,3-b]pyridin-5-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 139482509) is 4-[(3-methyl-2,3-dihydrofuro[2,3-b]pyridin-5-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide.

What is the SMILES notation for 4-[(3-methyl-2,3-dihydrofuro[2,3-b]pyridin-5-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The canonical SMILES for 4-[(3-methyl-2,3-dihydrofuro[2,3-b]pyridin-5-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cnc2c(c1)C(C)CO2.

What is the InChIKey of 4-[(3-methyl-2,3-dihydrofuro[2,3-b]pyridin-5-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The InChIKey is JZIAJXYTHMBEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-4-9-28-25(36)23-16-30-27(32-19-5-7-21(8-6-19)35-12-10-34(3)11-13-35)33-24(23)31-20-14-22-18(2)17-37-26(22)29-15-20/h4-8,14-16,18H,1,9-13,17H2,2-3H3,(H,28,36)(H2,30,31,32,33).

What are the key properties of 4-[(3-methyl-2,3-dihydrofuro[2,3-b]pyridin-5-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

4-[(3-methyl-2,3-dihydrofuro[2,3-b]pyridin-5-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 500.61 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-methyl-2,3-dihydrofuro[2,3-b]pyridin-5-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 139482509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).