2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]-2-hydroxyethyl]propanamide

C29H33ClFN7O4 — CID 137478780

About 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]-2-hydroxyethyl]propanamide

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]-2-hydroxyethyl]propanamide (PubChem CID 137478780) has the molecular formula C29H33ClFN7O4 and a molecular weight of 598.08 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]-2-hydroxyethyl]propanamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]-2-hydroxyethyl]propanamide
• PubChem CID: 137478780
• Molecular Formula: C29H33ClFN7O4
• Molecular Weight: 598.08 g/mol
• Exact Mass: 597.23
• IUPAC Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]-2-hydroxyethyl]propanamide
• SMILES: CC(C(=O)NC(CO)c1cc(N(C)C)ncc1F)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
• InChI: InChI=1S/C29H33ClFN7O4/c1-16(27(40)35-24(15-39)21-11-25(37(2)3)32-13-23(21)31)38-14-18-5-4-17(10-20(18)28(38)41)26-22(30)12-33-29(36-26)34-19-6-8-42-9-7-19/h4-5,10-13,16,19,24,39H,6-9,14-15H2,1-3H3,(H,35,40)(H,33,34,36)
• InChIKey: MHQMBBDHFITTEI-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 132.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.08
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]-2-hydroxyethyl]propanamide?

The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]-2-hydroxyethyl]propanamide (CID 137478780) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]-2-hydroxyethyl]propanamide.

What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]-2-hydroxyethyl]propanamide?

The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]-2-hydroxyethyl]propanamide is CC(C(=O)NC(CO)c1cc(N(C)C)ncc1F)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.

What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]-2-hydroxyethyl]propanamide?

The InChIKey is MHQMBBDHFITTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN7O4/c1-16(27(40)35-24(15-39)21-11-25(37(2)3)32-13-23(21)31)38-14-18-5-4-17(10-20(18)28(38)41)26-22(30)12-33-29(36-26)34-19-6-8-42-9-7-19/h4-5,10-13,16,19,24,39H,6-9,14-15H2,1-3H3,(H,35,40)(H,33,34,36).

What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]-2-hydroxyethyl]propanamide?

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]-2-hydroxyethyl]propanamide has a molecular weight of 598.08 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]-2-hydroxyethyl]propanamide is sourced from PubChem (CID 137478780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).