1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide

C30H32ClN5O4 — CID 175250055

About 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide

1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide (PubChem CID 175250055) has the molecular formula C30H32ClN5O4 and a molecular weight of 562.07 g/mol. Its IUPAC name is 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide
• PubChem CID: 175250055
• Molecular Formula: C30H32ClN5O4
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.21
• IUPAC Name: 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide
• SMILES: Cc1cccc(C(CO)NC(=O)C2(N3Cc4ccc(-c5nc(NC6CCOCC6)ncc5Cl)cc4C3=O)CC2)c1
• InChI: InChI=1S/C30H32ClN5O4/c1-18-3-2-4-19(13-18)25(17-37)34-28(39)30(9-10-30)36-16-21-6-5-20(14-23(21)27(36)38)26-24(31)15-32-29(35-26)33-22-7-11-40-12-8-22/h2-6,13-15,22,25,37H,7-12,16-17H2,1H3,(H,34,39)(H,32,33,35)
• InChIKey: WTXOQTVEOAVLIV-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.07
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide (CID 175250055) is 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide is Cc1cccc(C(CO)NC(=O)C2(N3Cc4ccc(-c5nc(NC6CCOCC6)ncc5Cl)cc4C3=O)CC2)c1.

What is the InChIKey of 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide?

The InChIKey is WTXOQTVEOAVLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O4/c1-18-3-2-4-19(13-18)25(17-37)34-28(39)30(9-10-30)36-16-21-6-5-20(14-23(21)27(36)38)26-24(31)15-32-29(35-26)33-22-7-11-40-12-8-22/h2-6,13-15,22,25,37H,7-12,16-17H2,1H3,(H,34,39)(H,32,33,35).

What are the key properties of 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide?

1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 562.07 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 175250055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).