2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide

C27H28ClFN6O5 — CID 129053544

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide
SMILESCOc1cccc([C@@H](CO)NC(=O)CN2Cc3c(F)cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)n1
InChIInChI=1S/C27H28ClFN6O5/c1-39-24-4-2-3-21(33-24)22(14-36)32-23(37)13-35-12-18-17(26(35)38)9-15(10-20(18)29)25-19(28)11-30-27(34-25)31-16-5-7-40-8-6-16/h2-4,9-11,16,22,36H,5-8,12-14H2,1H3,(H,32,37)(H,30,31,34)/t22-/m1/s1
InChIKeyHCKHIJNLCLBFBN-JOCHJYFZSA-N
MW571.01 g/mol
LogP2.74
Rot. Bonds9

About 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide (PubChem CID 129053544) has the molecular formula C27H28ClFN6O5 and a molecular weight of 571.01 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide
PubChem CID129053544
Molecular FormulaC27H28ClFN6O5
Molecular Weight571.01 g/mol
Exact Mass570.18
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide
SMILESCOc1cccc([C@@H](CO)NC(=O)CN2Cc3c(F)cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)n1
InChIInChI=1S/C27H28ClFN6O5/c1-39-24-4-2-3-21(33-24)22(14-36)32-23(37)13-35-12-18-17(26(35)38)9-15(10-20(18)29)25-19(28)11-30-27(34-25)31-16-5-7-40-8-6-16/h2-4,9-11,16,22,36H,5-8,12-14H2,1H3,(H,32,37)(H,30,31,34)/t22-/m1/s1
InChIKeyHCKHIJNLCLBFBN-JOCHJYFZSA-N
XLogP2.74
TPSA138.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.01
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-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]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide (CID 129053544) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide is COc1cccc([C@@H](CO)NC(=O)CN2Cc3c(F)cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)n1.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide?
The InChIKey is HCKHIJNLCLBFBN-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H28ClFN6O5/c1-39-24-4-2-3-21(33-24)22(14-36)32-23(37)13-35-12-18-17(26(35)38)9-15(10-20(18)29)25-19(28)11-30-27(34-25)31-16-5-7-40-8-6-16/h2-4,9-11,16,22,36H,5-8,12-14H2,1H3,(H,32,37)(H,30,31,34)/t22-/m1/s1.
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide has a molecular weight of 571.01 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]acetamide is sourced from PubChem (CID 129053544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).