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

C28H31ClN6O5 — CID 137478540

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

(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(1-methyl-6-oxo-2-pyridinyl)ethyl]propanamide (PubChem CID 137478540) has the molecular formula C28H31ClN6O5 and a molecular weight of 567.05 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)-2-hydroxy-1-(1-methyl-6-oxo-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-[(1S)-2-hydroxy-1-(1-methyl-6-oxo-2-pyridinyl)ethyl]propanamide
• PubChem CID: 137478540
• Molecular Formula: C28H31ClN6O5
• Molecular Weight: 567.05 g/mol
• Exact Mass: 566.20
• IUPAC Name: (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(1-methyl-6-oxo-2-pyridinyl)ethyl]propanamide
• SMILES: C[C@H](C(=O)N[C@H](CO)c1cccc(=O)n1C)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
• InChI: InChI=1S/C28H31ClN6O5/c1-16(26(38)32-22(15-36)23-4-3-5-24(37)34(23)2)35-14-18-7-6-17(12-20(18)27(35)39)25-21(29)13-30-28(33-25)31-19-8-10-40-11-9-19/h3-7,12-13,16,19,22,36H,8-11,14-15H2,1-2H3,(H,32,38)(H,30,31,33)/t16-,22-/m1/s1
• InChIKey: FDOKDSPAJZXHTQ-OPAMFIHVSA-N
• XLogP: 2.28
• TPSA: 138.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.05
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
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)-2-hydroxy-1-(1-methyl-6-oxo-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-[(1S)-2-hydroxy-1-(1-methyl-6-oxo-2-pyridinyl)ethyl]propanamide (CID 137478540) is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(1-methyl-6-oxo-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-[(1S)-2-hydroxy-1-(1-methyl-6-oxo-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-[(1S)-2-hydroxy-1-(1-methyl-6-oxo-2-pyridinyl)ethyl]propanamide is C[C@H](C(=O)N[C@H](CO)c1cccc(=O)n1C)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-[(1S)-2-hydroxy-1-(1-methyl-6-oxo-2-pyridinyl)ethyl]propanamide?

The InChIKey is FDOKDSPAJZXHTQ-OPAMFIHVSA-N. The full InChI is InChI=1S/C28H31ClN6O5/c1-16(26(38)32-22(15-36)23-4-3-5-24(37)34(23)2)35-14-18-7-6-17(12-20(18)27(35)39)25-21(29)13-30-28(33-25)31-19-8-10-40-11-9-19/h3-7,12-13,16,19,22,36H,8-11,14-15H2,1-2H3,(H,32,38)(H,30,31,33)/t16-,22-/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-[(1S)-2-hydroxy-1-(1-methyl-6-oxo-2-pyridinyl)ethyl]propanamide?

(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(1-methyl-6-oxo-2-pyridinyl)ethyl]propanamide has a molecular weight of 567.05 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 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)-2-hydroxy-1-(1-methyl-6-oxo-2-pyridinyl)ethyl]propanamide is sourced from PubChem (CID 137478540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).