(5-chloro-1-benzofuran-2-yl)-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone

C24H22ClN5O2 — CID 92610390

About (5-chloro-1-benzofuran-2-yl)-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone

(5-chloro-1-benzofuran-2-yl)-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 92610390) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is (5-chloro-1-benzofuran-2-yl)-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (5-chloro-1-benzofuran-2-yl)-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone
• PubChem CID: 92610390
• Molecular Formula: C24H22ClN5O2
• Molecular Weight: 447.93 g/mol
• Exact Mass: 447.15
• IUPAC Name: (5-chloro-1-benzofuran-2-yl)-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone
• SMILES: CNc1cc([C@H]2CCCN(C(=O)c3cc4cc(Cl)ccc4o3)C2)nc(-c2cccnc2)n1
• InChI: InChI=1S/C24H22ClN5O2/c1-26-22-12-19(28-23(29-22)15-4-2-8-27-13-15)16-5-3-9-30(14-16)24(31)21-11-17-10-18(25)6-7-20(17)32-21/h2,4,6-8,10-13,16H,3,5,9,14H2,1H3,(H,26,28,29)/t16-/m0/s1
• InChIKey: HLDHYWLGZDUUGG-INIZCTEOSA-N
• XLogP: 5.00
• TPSA: 84.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.93
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-benzofuran-2-yl)-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone?

The IUPAC name of (5-chloro-1-benzofuran-2-yl)-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone (CID 92610390) is (5-chloro-1-benzofuran-2-yl)-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (5-chloro-1-benzofuran-2-yl)-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone?

The canonical SMILES for (5-chloro-1-benzofuran-2-yl)-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone is CNc1cc([C@H]2CCCN(C(=O)c3cc4cc(Cl)ccc4o3)C2)nc(-c2cccnc2)n1.

What is the InChIKey of (5-chloro-1-benzofuran-2-yl)-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone?

The InChIKey is HLDHYWLGZDUUGG-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-26-22-12-19(28-23(29-22)15-4-2-8-27-13-15)16-5-3-9-30(14-16)24(31)21-11-17-10-18(25)6-7-20(17)32-21/h2,4,6-8,10-13,16H,3,5,9,14H2,1H3,(H,26,28,29)/t16-/m0/s1.

What are the key properties of (5-chloro-1-benzofuran-2-yl)-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone?

(5-chloro-1-benzofuran-2-yl)-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 447.93 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-chloro-1-benzofuran-2-yl)-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 92610390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).