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

C30H35Cl2N7O4 — CID 137478787

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

(2R)-N-[(1S)-1-[5-chloro-2-[ethyl(methyl)amino]-4-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (PubChem CID 137478787) has the molecular formula C30H35Cl2N7O4 and a molecular weight of 628.56 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-[5-chloro-2-[ethyl(methyl)amino]-4-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-1-[5-chloro-2-[ethyl(methyl)amino]-4-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
• PubChem CID: 137478787
• Molecular Formula: C30H35Cl2N7O4
• Molecular Weight: 628.56 g/mol
• Exact Mass: 627.21
• IUPAC Name: (2R)-N-[(1S)-1-[5-chloro-2-[ethyl(methyl)amino]-4-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
• SMILES: CCN(C)c1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c(Cl)cn1
• InChI: InChI=1S/C30H35Cl2N7O4/c1-4-38(3)26-12-22(23(31)13-33-26)25(16-40)36-28(41)17(2)39-15-19-6-5-18(11-21(19)29(39)42)27-24(32)14-34-30(37-27)35-20-7-9-43-10-8-20/h5-6,11-14,17,20,25,40H,4,7-10,15-16H2,1-3H3,(H,36,41)(H,34,35,37)/t17-,25-/m1/s1
• InChIKey: VNICGBOEUMNARS-CRICUBBOSA-N
• XLogP: 4.09
• TPSA: 132.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.56
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(1S)-1-[5-chloro-2-[ethyl(methyl)amino]-4-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (CID 137478787) is (2R)-N-[(1S)-1-[5-chloro-2-[ethyl(methyl)amino]-4-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide.

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

The canonical SMILES for (2R)-N-[(1S)-1-[5-chloro-2-[ethyl(methyl)amino]-4-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is CCN(C)c1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c(Cl)cn1.

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

The InChIKey is VNICGBOEUMNARS-CRICUBBOSA-N. The full InChI is InChI=1S/C30H35Cl2N7O4/c1-4-38(3)26-12-22(23(31)13-33-26)25(16-40)36-28(41)17(2)39-15-19-6-5-18(11-21(19)29(39)42)27-24(32)14-34-30(37-27)35-20-7-9-43-10-8-20/h5-6,11-14,17,20,25,40H,4,7-10,15-16H2,1-3H3,(H,36,41)(H,34,35,37)/t17-,25-/m1/s1.

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

(2R)-N-[(1S)-1-[5-chloro-2-[ethyl(methyl)amino]-4-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide has a molecular weight of 628.56 g/mol, XLogP of 4.09, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-1-[5-chloro-2-[ethyl(methyl)amino]-4-pyridinyl]-2-hydroxyethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is sourced from PubChem (CID 137478787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).