2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide

C30H31ClN8O4 — CID 175250161

About 2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide

2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide (PubChem CID 175250161) has the molecular formula C30H31ClN8O4 and a molecular weight of 603.08 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide
• PubChem CID: 175250161
• Molecular Formula: C30H31ClN8O4
• Molecular Weight: 603.08 g/mol
• Exact Mass: 602.22
• IUPAC Name: 2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide
• SMILES: CCNc1cccc(C(CO)NC(=O)C(C)N2Cc3ccc(-c4nc(Nc5ccnc(OC)c5)ncc4Cl)cc3C2=O)n1
• InChI: InChI=1S/C30H31ClN8O4/c1-4-32-25-7-5-6-23(36-25)24(16-40)37-28(41)17(2)39-15-19-9-8-18(12-21(19)29(39)42)27-22(31)14-34-30(38-27)35-20-10-11-33-26(13-20)43-3/h5-14,17,24,40H,4,15-16H2,1-3H3,(H,32,36)(H,37,41)(H,33,34,35,38)
• InChIKey: MVUASOOKDMLFDL-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 154.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.08
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide?

The IUPAC name of 2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide (CID 175250161) is 2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide.

What is the SMILES notation for 2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide?

The canonical SMILES for 2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide is CCNc1cccc(C(CO)NC(=O)C(C)N2Cc3ccc(-c4nc(Nc5ccnc(OC)c5)ncc4Cl)cc3C2=O)n1.

What is the InChIKey of 2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide?

The InChIKey is MVUASOOKDMLFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN8O4/c1-4-32-25-7-5-6-23(36-25)24(16-40)37-28(41)17(2)39-15-19-9-8-18(12-21(19)29(39)42)27-22(31)14-34-30(38-27)35-20-10-11-33-26(13-20)43-3/h5-14,17,24,40H,4,15-16H2,1-3H3,(H,32,36)(H,37,41)(H,33,34,35,38).

What are the key properties of 2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide?

2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide has a molecular weight of 603.08 g/mol, XLogP of 3.97, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(ethylamino)-2-pyridinyl]-2-hydroxyethyl]propanamide is sourced from PubChem (CID 175250161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).