(E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one

C23H26N6O2 — CID 132766505

About (E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one

(E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 132766505) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
• PubChem CID: 132766505
• Molecular Formula: C23H26N6O2
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.21
• IUPAC Name: (E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
• SMILES: Cc1cc(C)nc(Nc2cc(CC3CCCN(C(=O)/C=C/c4ccco4)C3)ncn2)n1
• InChI: InChI=1S/C23H26N6O2/c1-16-11-17(2)27-23(26-16)28-21-13-19(24-15-25-21)12-18-5-3-9-29(14-18)22(30)8-7-20-6-4-10-31-20/h4,6-8,10-11,13,15,18H,3,5,9,12,14H2,1-2H3,(H,24,25,26,27,28)/b8-7+
• InChIKey: CLGVTNJZWLUMMN-BQYQJAHWSA-N
• XLogP: 3.71
• TPSA: 97.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (CID 132766505) is (E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is Cc1cc(C)nc(Nc2cc(CC3CCCN(C(=O)/C=C/c4ccco4)C3)ncn2)n1.

What is the InChIKey of (E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?

The InChIKey is CLGVTNJZWLUMMN-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-16-11-17(2)27-23(26-16)28-21-13-19(24-15-25-21)12-18-5-3-9-29(14-18)22(30)8-7-20-6-4-10-31-20/h4,6-8,10-11,13,15,18H,3,5,9,12,14H2,1-2H3,(H,24,25,26,27,28)/b8-7+.

What are the key properties of (E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?

(E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 418.50 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[[6-[(4,6-dimethylpyrimidin-2-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 132766505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).