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

C29H33ClFN7O3 — CID 129077379

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]ethyl]propanamide
SMILESC[C@@H](NC(=O)[C@H](C)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1cc(N(C)C)ncc1F
InChIInChI=1S/C29H33ClFN7O3/c1-16(21-12-25(37(3)4)32-14-24(21)31)34-27(39)17(2)38-15-19-6-5-18(11-22(19)28(38)40)26-23(30)13-33-29(36-26)35-20-7-9-41-10-8-20/h5-6,11-14,16-17,20H,7-10,15H2,1-4H3,(H,34,39)(H,33,35,36)/t16-,17+/m1/s1
InChIKeyYYOWCSIMVHJRNA-SJORKVTESA-N
MW582.08 g/mol
LogP4.21
Rot. Bonds8

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

(2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]ethyl]propanamide (PubChem CID 129077379) has the molecular formula C29H33ClFN7O3 and a molecular weight of 582.08 g/mol. Its IUPAC name is (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]ethyl]propanamide
PubChem CID129077379
Molecular FormulaC29H33ClFN7O3
Molecular Weight582.08 g/mol
Exact Mass581.23
IUPAC Name(2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]ethyl]propanamide
SMILESC[C@@H](NC(=O)[C@H](C)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1cc(N(C)C)ncc1F
InChIInChI=1S/C29H33ClFN7O3/c1-16(21-12-25(37(3)4)32-14-24(21)31)34-27(39)17(2)38-15-19-6-5-18(11-22(19)28(38)40)26-23(30)13-33-29(36-26)35-20-7-9-41-10-8-20/h5-6,11-14,16-17,20H,7-10,15H2,1-4H3,(H,34,39)(H,33,35,36)/t16-,17+/m1/s1
InChIKeyYYOWCSIMVHJRNA-SJORKVTESA-N
XLogP4.21
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.08
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]ethyl]propanamide?
The IUPAC name of (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]ethyl]propanamide (CID 129077379) is (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]ethyl]propanamide.
What is the SMILES notation for (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]ethyl]propanamide?
The canonical SMILES for (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]ethyl]propanamide is C[C@@H](NC(=O)[C@H](C)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1cc(N(C)C)ncc1F.
What is the InChIKey of (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]ethyl]propanamide?
The InChIKey is YYOWCSIMVHJRNA-SJORKVTESA-N. The full InChI is InChI=1S/C29H33ClFN7O3/c1-16(21-12-25(37(3)4)32-14-24(21)31)34-27(39)17(2)38-15-19-6-5-18(11-22(19)28(38)40)26-23(30)13-33-29(36-26)35-20-7-9-41-10-8-20/h5-6,11-14,16-17,20H,7-10,15H2,1-4H3,(H,34,39)(H,33,35,36)/t16-,17+/m1/s1.
What are the key properties of (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]ethyl]propanamide?
(2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]ethyl]propanamide has a molecular weight of 582.08 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(dimethylamino)-5-fluoro-4-pyridinyl]ethyl]propanamide is sourced from PubChem (CID 129077379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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