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

C31H37ClN8O3 — CID 129078092

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide (PubChem CID 129078092) has the molecular formula C31H37ClN8O3 and a molecular weight of 605.14 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide
• PubChem CID: 129078092
• Molecular Formula: C31H37ClN8O3
• Molecular Weight: 605.14 g/mol
• Exact Mass: 604.27
• IUPAC Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide
• SMILES: C[C@@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1cccc(N2CCN(C)CC2)n1
• InChI: InChI=1S/C31H37ClN8O3/c1-20(26-4-3-5-27(36-26)39-12-10-38(2)11-13-39)34-28(41)19-40-18-22-7-6-21(16-24(22)30(40)42)29-25(32)17-33-31(37-29)35-23-8-14-43-15-9-23/h3-7,16-17,20,23H,8-15,18-19H2,1-2H3,(H,34,41)(H,33,35,37)/t20-/m1/s1
• InChIKey: IKGKIHZHSPJGFS-HXUWFJFHSA-N
• XLogP: 3.37
• TPSA: 115.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.14
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
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-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide?

The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide (CID 129078092) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide.

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

The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide is C[C@@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1cccc(N2CCN(C)CC2)n1.

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

The InChIKey is IKGKIHZHSPJGFS-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H37ClN8O3/c1-20(26-4-3-5-27(36-26)39-12-10-38(2)11-13-39)34-28(41)19-40-18-22-7-6-21(16-24(22)30(40)42)29-25(32)17-33-31(37-29)35-23-8-14-43-15-9-23/h3-7,16-17,20,23H,8-15,18-19H2,1-2H3,(H,34,41)(H,33,35,37)/t20-/m1/s1.

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 605.14 g/mol, XLogP of 3.37, 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-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 129078092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).