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

C26H26ClFN6O3 — CID 137478672

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ncccc1F
InChIInChI=1S/C26H26ClFN6O3/c1-15(23-21(28)3-2-8-29-23)31-22(35)14-34-13-17-5-4-16(11-19(17)25(34)36)24-20(27)12-30-26(33-24)32-18-6-9-37-10-7-18/h2-5,8,11-12,15,18H,6-7,9-10,13-14H2,1H3,(H,31,35)(H,30,32,33)/t15-/m1/s1
InChIKeyLGABVJDUIVZOFB-OAHLLOKOSA-N
MW524.98 g/mol
LogP3.76
Rot. Bonds7

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]acetamide (PubChem CID 137478672) has the molecular formula C26H26ClFN6O3 and a molecular weight of 524.98 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]acetamide
PubChem CID137478672
Molecular FormulaC26H26ClFN6O3
Molecular Weight524.98 g/mol
Exact Mass524.17
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ncccc1F
InChIInChI=1S/C26H26ClFN6O3/c1-15(23-21(28)3-2-8-29-23)31-22(35)14-34-13-17-5-4-16(11-19(17)25(34)36)24-20(27)12-30-26(33-24)32-18-6-9-37-10-7-18/h2-5,8,11-12,15,18H,6-7,9-10,13-14H2,1H3,(H,31,35)(H,30,32,33)/t15-/m1/s1
InChIKeyLGABVJDUIVZOFB-OAHLLOKOSA-N
XLogP3.76
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.98
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]acetamide with MolForge

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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-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]acetamide (CID 137478672) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]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-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]acetamide is C[C@@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ncccc1F.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]acetamide?
The InChIKey is LGABVJDUIVZOFB-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H26ClFN6O3/c1-15(23-21(28)3-2-8-29-23)31-22(35)14-34-13-17-5-4-16(11-19(17)25(34)36)24-20(27)12-30-26(33-24)32-18-6-9-37-10-7-18/h2-5,8,11-12,15,18H,6-7,9-10,13-14H2,1H3,(H,31,35)(H,30,32,33)/t15-/m1/s1.
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]acetamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]acetamide has a molecular weight of 524.98 g/mol, XLogP of 3.76, 7 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-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]acetamide is sourced from PubChem (CID 137478672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).