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

C27H27ClFN5O4 — CID 129077734

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-fluoro-2-methoxyphenyl)methyl]acetamide
SMILESCOc1cc(F)ccc1CNC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C27H27ClFN5O4/c1-37-23-11-19(29)5-4-17(23)12-30-24(35)15-34-14-18-3-2-16(10-21(18)26(34)36)25-22(28)13-31-27(33-25)32-20-6-8-38-9-7-20/h2-5,10-11,13,20H,6-9,12,14-15H2,1H3,(H,30,35)(H,31,32,33)
InChIKeyYSYPJFZHNDRQTF-UHFFFAOYSA-N
MW540.00 g/mol
LogP3.81
Rot. Bonds8

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-fluoro-2-methoxyphenyl)methyl]acetamide (PubChem CID 129077734) has the molecular formula C27H27ClFN5O4 and a molecular weight of 540.00 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-fluoro-2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-fluoro-2-methoxyphenyl)methyl]acetamide
PubChem CID129077734
Molecular FormulaC27H27ClFN5O4
Molecular Weight540.00 g/mol
Exact Mass539.17
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-fluoro-2-methoxyphenyl)methyl]acetamide
SMILESCOc1cc(F)ccc1CNC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C27H27ClFN5O4/c1-37-23-11-19(29)5-4-17(23)12-30-24(35)15-34-14-18-3-2-16(10-21(18)26(34)36)25-22(28)13-31-27(33-25)32-20-6-8-38-9-7-20/h2-5,10-11,13,20H,6-9,12,14-15H2,1H3,(H,30,35)(H,31,32,33)
InChIKeyYSYPJFZHNDRQTF-UHFFFAOYSA-N
XLogP3.81
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.00
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-fluoro-2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-fluoro-2-methoxyphenyl)methyl]acetamide (CID 129077734) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-fluoro-2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-fluoro-2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-fluoro-2-methoxyphenyl)methyl]acetamide is COc1cc(F)ccc1CNC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-fluoro-2-methoxyphenyl)methyl]acetamide?
The InChIKey is YSYPJFZHNDRQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O4/c1-37-23-11-19(29)5-4-17(23)12-30-24(35)15-34-14-18-3-2-16(10-21(18)26(34)36)25-22(28)13-31-27(33-25)32-20-6-8-38-9-7-20/h2-5,10-11,13,20H,6-9,12,14-15H2,1H3,(H,30,35)(H,31,32,33).
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-fluoro-2-methoxyphenyl)methyl]acetamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-fluoro-2-methoxyphenyl)methyl]acetamide has a molecular weight of 540.00 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(4-fluoro-2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 129077734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).