4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide

C28H32N6O3 — CID 46886134

About 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide

4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide (PubChem CID 46886134) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide
• PubChem CID: 46886134
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide
• SMILES: C[C@H](Nc1nccc(N(CC2CCN(C(N)=O)CC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
• InChI: InChI=1S/C28H32N6O3/c1-19(21-5-3-2-4-6-21)31-28-30-13-9-25(32-28)34(18-20-10-14-33(15-11-20)27(29)36)26(35)23-7-8-24-22(17-23)12-16-37-24/h2-9,13,17,19-20H,10-12,14-16,18H2,1H3,(H2,29,36)(H,30,31,32)/t19-/m0/s1
• InChIKey: VSIDYBPOYVJVTE-IBGZPJMESA-N
• XLogP: 4.02
• TPSA: 113.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide?

The IUPAC name of 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide (CID 46886134) is 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide is C[C@H](Nc1nccc(N(CC2CCN(C(N)=O)CC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1.

What is the InChIKey of 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide?

The InChIKey is VSIDYBPOYVJVTE-IBGZPJMESA-N. The full InChI is InChI=1S/C28H32N6O3/c1-19(21-5-3-2-4-6-21)31-28-30-13-9-25(32-28)34(18-20-10-14-33(15-11-20)27(29)36)26(35)23-7-8-24-22(17-23)12-16-37-24/h2-9,13,17,19-20H,10-12,14-16,18H2,1H3,(H2,29,36)(H,30,31,32)/t19-/m0/s1.

What are the key properties of 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide?

4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 46886134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).