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

C₃₂H₃₈ClFN₈O₃ — CID 129078254

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

(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide (PubChem CID 129078254) has the molecular formula C₃₂H₃₈ClFN₈O₃ and a molecular weight of 637.16 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
• PubChem CID: 129078254
• Molecular Formula: C₃₂H₃₈ClFN₈O₃
• Molecular Weight: 637.16 g/mol
• Exact Mass: 636.27
• IUPAC Name: (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
• SMILES: C[C@H](C(=O)N[C@H](C)c1nc(N2CCN(C)CC2)ccc1F)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
• InChI: InChI=1S/C32H38ClFN8O3/c1-19(28-26(34)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)29-25(33)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)/t19-,20-/m1/s1
• InChIKey: RMEJVDFHFYABCX-WOJBJXKFSA-N
• XLogP: 3.90
• 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	637.16
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide (CID 129078254) is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide.

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

The canonical SMILES for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide is C[C@H](C(=O)N[C@H](C)c1nc(N2CCN(C)CC2)ccc1F)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.

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

The InChIKey is RMEJVDFHFYABCX-WOJBJXKFSA-N. The full InChI is InChI=1S/C32H38ClFN8O3/c1-19(28-26(34)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)29-25(33)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)/t19-,20-/m1/s1.

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

(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide has a molecular weight of 637.16 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide is sourced from PubChem (CID 129078254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129078254 — identifiers, structure, computed properties (public domain)

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