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

C32H39ClN8O3 — CID 137478796

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

(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide (PubChem CID 137478796) has the molecular formula C32H39ClN8O3 and a molecular weight of 619.17 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-[(1S)-1-[2-(4-methylpiperazin-1-yl)-4-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-[(1S)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide
• PubChem CID: 137478796
• Molecular Formula: C32H39ClN8O3
• Molecular Weight: 619.17 g/mol
• Exact Mass: 618.28
• IUPAC Name: (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide
• SMILES: C[C@H](NC(=O)[C@@H](C)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccnc(N2CCN(C)CC2)c1
• InChI: InChI=1S/C32H39ClN8O3/c1-20(22-6-9-34-28(17-22)40-12-10-39(3)11-13-40)36-30(42)21(2)41-19-24-5-4-23(16-26(24)31(41)43)29-27(33)18-35-32(38-29)37-25-7-14-44-15-8-25/h4-6,9,16-18,20-21,25H,7-8,10-15,19H2,1-3H3,(H,36,42)(H,35,37,38)/t20-,21+/m0/s1
• InChIKey: HOCNVFJMPNVJIT-LEWJYISDSA-N
• XLogP: 3.76
• TPSA: 115.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.17
LogP ≤ 5	3.76
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-[(1S)-1-[2-(4-methylpiperazin-1-yl)-4-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-[(1S)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide (CID 137478796) is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(4-methylpiperazin-1-yl)-4-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-[(1S)-1-[2-(4-methylpiperazin-1-yl)-4-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-[(1S)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide is C[C@H](NC(=O)[C@@H](C)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccnc(N2CCN(C)CC2)c1.

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

The InChIKey is HOCNVFJMPNVJIT-LEWJYISDSA-N. The full InChI is InChI=1S/C32H39ClN8O3/c1-20(22-6-9-34-28(17-22)40-12-10-39(3)11-13-40)36-30(42)21(2)41-19-24-5-4-23(16-26(24)31(41)43)29-27(33)18-35-32(38-29)37-25-7-14-44-15-8-25/h4-6,9,16-18,20-21,25H,7-8,10-15,19H2,1-3H3,(H,36,42)(H,35,37,38)/t20-,21+/m0/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-[(1S)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide?

(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide has a molecular weight of 619.17 g/mol, XLogP of 3.76, 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-[(1S)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethyl]propanamide is sourced from PubChem (CID 137478796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).