N-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluoro-2-methoxyphenyl)methyl]acetamide

C27H27ClFN5O4 — CID 177248779

About N-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluoro-2-methoxyphenyl)methyl]acetamide

N-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluoro-2-methoxyphenyl)methyl]acetamide (PubChem CID 177248779) has the molecular formula C27H27ClFN5O4 and a molecular weight of 540.00 g/mol. Its IUPAC name is N-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluoro-2-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: N-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluoro-2-methoxyphenyl)methyl]acetamide
• PubChem CID: 177248779
• Molecular Formula: C27H27ClFN5O4
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.17
• IUPAC Name: N-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluoro-2-methoxyphenyl)methyl]acetamide
• SMILES: COc1cc(F)ccc1C(NC(C)=O)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
• InChI: InChI=1S/C27H27ClFN5O4/c1-15(35)31-25(20-6-5-18(29)12-23(20)37-2)34-14-17-4-3-16(11-21(17)26(34)36)24-22(28)13-30-27(33-24)32-19-7-9-38-10-8-19/h3-6,11-13,19,25H,7-10,14H2,1-2H3,(H,31,35)(H,30,32,33)
• InChIKey: GJXMVEFLGALILN-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.00
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluoro-2-methoxyphenyl)methyl]acetamide?

The IUPAC name of N-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluoro-2-methoxyphenyl)methyl]acetamide (CID 177248779) is N-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluoro-2-methoxyphenyl)methyl]acetamide.

What is the SMILES notation for N-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluoro-2-methoxyphenyl)methyl]acetamide?

The canonical SMILES for N-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluoro-2-methoxyphenyl)methyl]acetamide is COc1cc(F)ccc1C(NC(C)=O)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.

What is the InChIKey of N-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluoro-2-methoxyphenyl)methyl]acetamide?

The InChIKey is GJXMVEFLGALILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O4/c1-15(35)31-25(20-6-5-18(29)12-23(20)37-2)34-14-17-4-3-16(11-21(17)26(34)36)24-22(28)13-30-27(33-24)32-19-7-9-38-10-8-19/h3-6,11-13,19,25H,7-10,14H2,1-2H3,(H,31,35)(H,30,32,33).

What are the key properties of N-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluoro-2-methoxyphenyl)methyl]acetamide?

N-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluoro-2-methoxyphenyl)methyl]acetamide has a molecular weight of 540.00 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluoro-2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 177248779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).