2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide

C30H35ClN8O3 — CID 175250117

About 2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide

2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide (PubChem CID 175250117) has the molecular formula C30H35ClN8O3 and a molecular weight of 591.12 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
• PubChem CID: 175250117
• Molecular Formula: C30H35ClN8O3
• Molecular Weight: 591.12 g/mol
• Exact Mass: 590.25
• IUPAC Name: 2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
• SMILES: CC(NC(=O)C(C)N1Cc2ccc(-c3nc(NC4COC4)ncc3Cl)cc2C1=O)c1cccc(N2CCN(C)CC2)n1
• InChI: InChI=1S/C30H35ClN8O3/c1-18(25-5-4-6-26(35-25)38-11-9-37(3)10-12-38)33-28(40)19(2)39-15-21-8-7-20(13-23(21)29(39)41)27-24(31)14-32-30(36-27)34-22-16-42-17-22/h4-8,13-14,18-19,22H,9-12,15-17H2,1-3H3,(H,33,40)(H,32,34,36)
• InChIKey: UATGLPNWOFIQLH-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 115.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.12
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide?

The IUPAC name of 2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide (CID 175250117) is 2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide.

What is the SMILES notation for 2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide?

The canonical SMILES for 2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide is CC(NC(=O)C(C)N1Cc2ccc(-c3nc(NC4COC4)ncc3Cl)cc2C1=O)c1cccc(N2CCN(C)CC2)n1.

What is the InChIKey of 2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide?

The InChIKey is UATGLPNWOFIQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN8O3/c1-18(25-5-4-6-26(35-25)38-11-9-37(3)10-12-38)33-28(40)19(2)39-15-21-8-7-20(13-23(21)29(39)41)27-24(31)14-32-30(36-27)34-22-16-42-17-22/h4-8,13-14,18-19,22H,9-12,15-17H2,1-3H3,(H,33,40)(H,32,34,36).

What are the key properties of 2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide?

2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide has a molecular weight of 591.12 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide is sourced from PubChem (CID 175250117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).