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

C32H38Cl2N8O3 — CID 175250035

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

N-[1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (PubChem CID 175250035) has the molecular formula C32H38Cl2N8O3 and a molecular weight of 653.62 g/mol. Its IUPAC name is N-[1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
• PubChem CID: 175250035
• Molecular Formula: C32H38Cl2N8O3
• Molecular Weight: 653.62 g/mol
• Exact Mass: 652.24
• IUPAC Name: N-[1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
• SMILES: CC(NC(=O)C(C)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1nc(N2CCN(C)CC2)ccc1Cl
• InChI: InChI=1S/C32H38Cl2N8O3/c1-19(28-25(33)6-7-27(38-28)41-12-10-40(3)11-13-41)36-30(43)20(2)42-18-22-5-4-21(16-24(22)31(42)44)29-26(34)17-35-32(39-29)37-23-8-14-45-15-9-23/h4-7,16-17,19-20,23H,8-15,18H2,1-3H3,(H,36,43)(H,35,37,39)
• InChIKey: FBGNISVYGHWIBZ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 115.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.62
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (CID 175250035) is N-[1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide.

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

The canonical SMILES for N-[1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is CC(NC(=O)C(C)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1nc(N2CCN(C)CC2)ccc1Cl.

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

The InChIKey is FBGNISVYGHWIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2N8O3/c1-19(28-25(33)6-7-27(38-28)41-12-10-40(3)11-13-41)36-30(43)20(2)42-18-22-5-4-21(16-24(22)31(42)44)29-26(34)17-35-32(39-29)37-23-8-14-45-15-9-23/h4-7,16-17,19-20,23H,8-15,18H2,1-3H3,(H,36,43)(H,35,37,39).

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

N-[1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide has a molecular weight of 653.62 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is sourced from PubChem (CID 175250035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).