2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-chloro-5-hydroxyphenyl)methyl]-N-ethylacetamide

C28H35ClN4O3 — CID 69222897

About 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-chloro-5-hydroxyphenyl)methyl]-N-ethylacetamide

2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-chloro-5-hydroxyphenyl)methyl]-N-ethylacetamide (PubChem CID 69222897) has the molecular formula C28H35ClN4O3 and a molecular weight of 511.07 g/mol. Its IUPAC name is 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-chloro-5-hydroxyphenyl)methyl]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-chloro-5-hydroxyphenyl)methyl]-N-ethylacetamide
• PubChem CID: 69222897
• Molecular Formula: C28H35ClN4O3
• Molecular Weight: 511.07 g/mol
• Exact Mass: 510.24
• IUPAC Name: 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-chloro-5-hydroxyphenyl)methyl]-N-ethylacetamide
• SMILES: CCN(Cc1cc(O)ccc1Cl)C(=O)Cc1cccc(CC(C)(C)NC[C@@H](O)c2ccc(N)nc2)c1
• InChI: InChI=1S/C28H35ClN4O3/c1-4-33(18-22-14-23(34)9-10-24(22)29)27(36)13-19-6-5-7-20(12-19)15-28(2,3)32-17-25(35)21-8-11-26(30)31-16-21/h5-12,14,16,25,32,34-35H,4,13,15,17-18H2,1-3H3,(H2,30,31)/t25-/m1/s1
• InChIKey: IBUUBNWFBXNQKJ-RUZDIDTESA-N
• XLogP: 4.26
• TPSA: 111.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.07
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-chloro-5-hydroxyphenyl)methyl]-N-ethylacetamide?

The IUPAC name of 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-chloro-5-hydroxyphenyl)methyl]-N-ethylacetamide (CID 69222897) is 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-chloro-5-hydroxyphenyl)methyl]-N-ethylacetamide.

What is the SMILES notation for 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-chloro-5-hydroxyphenyl)methyl]-N-ethylacetamide?

The canonical SMILES for 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-chloro-5-hydroxyphenyl)methyl]-N-ethylacetamide is CCN(Cc1cc(O)ccc1Cl)C(=O)Cc1cccc(CC(C)(C)NC[C@@H](O)c2ccc(N)nc2)c1.

What is the InChIKey of 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-chloro-5-hydroxyphenyl)methyl]-N-ethylacetamide?

The InChIKey is IBUUBNWFBXNQKJ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H35ClN4O3/c1-4-33(18-22-14-23(34)9-10-24(22)29)27(36)13-19-6-5-7-20(12-19)15-28(2,3)32-17-25(35)21-8-11-26(30)31-16-21/h5-12,14,16,25,32,34-35H,4,13,15,17-18H2,1-3H3,(H2,30,31)/t25-/m1/s1.

What are the key properties of 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-chloro-5-hydroxyphenyl)methyl]-N-ethylacetamide?

2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-chloro-5-hydroxyphenyl)methyl]-N-ethylacetamide has a molecular weight of 511.07 g/mol, XLogP of 4.26, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(2-chloro-5-hydroxyphenyl)methyl]-N-ethylacetamide is sourced from PubChem (CID 69222897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).