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

C31H36ClN7O4 — CID 129077861

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

(2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-morpholin-4-yl-4-pyridinyl)ethyl]propanamide (PubChem CID 129077861) has the molecular formula C31H36ClN7O4 and a molecular weight of 606.13 g/mol. Its IUPAC name is (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-morpholin-4-yl-4-pyridinyl)ethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-morpholin-4-yl-4-pyridinyl)ethyl]propanamide
• PubChem CID: 129077861
• Molecular Formula: C31H36ClN7O4
• Molecular Weight: 606.13 g/mol
• Exact Mass: 605.25
• IUPAC Name: (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-morpholin-4-yl-4-pyridinyl)ethyl]propanamide
• SMILES: C[C@@H](NC(=O)[C@H](C)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccnc(N2CCOCC2)c1
• InChI: InChI=1S/C31H36ClN7O4/c1-19(21-5-8-33-27(16-21)38-9-13-43-14-10-38)35-29(40)20(2)39-18-23-4-3-22(15-25(23)30(39)41)28-26(32)17-34-31(37-28)36-24-6-11-42-12-7-24/h3-5,8,15-17,19-20,24H,6-7,9-14,18H2,1-2H3,(H,35,40)(H,34,36,37)/t19-,20+/m1/s1
• InChIKey: WSSIJTPGPOLJMY-UXHICEINSA-N
• XLogP: 3.84
• TPSA: 121.81 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	606.13
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-morpholin-4-yl-4-pyridinyl)ethyl]propanamide (CID 129077861) is (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-morpholin-4-yl-4-pyridinyl)ethyl]propanamide.

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

The canonical SMILES for (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-morpholin-4-yl-4-pyridinyl)ethyl]propanamide is C[C@@H](NC(=O)[C@H](C)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccnc(N2CCOCC2)c1.

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

The InChIKey is WSSIJTPGPOLJMY-UXHICEINSA-N. The full InChI is InChI=1S/C31H36ClN7O4/c1-19(21-5-8-33-27(16-21)38-9-13-43-14-10-38)35-29(40)20(2)39-18-23-4-3-22(15-25(23)30(39)41)28-26(32)17-34-31(37-28)36-24-6-11-42-12-7-24/h3-5,8,15-17,19-20,24H,6-7,9-14,18H2,1-2H3,(H,35,40)(H,34,36,37)/t19-,20+/m1/s1.

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

(2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-morpholin-4-yl-4-pyridinyl)ethyl]propanamide has a molecular weight of 606.13 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(2-morpholin-4-yl-4-pyridinyl)ethyl]propanamide is sourced from PubChem (CID 129077861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).