(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]ethyl]propanamide

C29H33ClFN7O3 — CID 129078175

IUPAC(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]ethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)c1nc(N(C)C)ccc1F)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C29H33ClFN7O3/c1-16(25-23(31)7-8-24(35-25)37(3)4)33-27(39)17(2)38-15-19-6-5-18(13-21(19)28(38)40)26-22(30)14-32-29(36-26)34-20-9-11-41-12-10-20/h5-8,13-14,16-17,20H,9-12,15H2,1-4H3,(H,33,39)(H,32,34,36)/t16-,17-/m1/s1
InChIKeyFKAFJOLDXQKFHY-IAGOWNOFSA-N
MW582.08 g/mol
LogP4.21
Rot. Bonds8

About (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]ethyl]propanamide

(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]ethyl]propanamide (PubChem CID 129078175) has the molecular formula C29H33ClFN7O3 and a molecular weight of 582.08 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]ethyl]propanamide
PubChem CID129078175
Molecular FormulaC29H33ClFN7O3
Molecular Weight582.08 g/mol
Exact Mass581.23
IUPAC Name(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]ethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)c1nc(N(C)C)ccc1F)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C29H33ClFN7O3/c1-16(25-23(31)7-8-24(35-25)37(3)4)33-27(39)17(2)38-15-19-6-5-18(13-21(19)28(38)40)26-22(30)14-32-29(36-26)34-20-9-11-41-12-10-20/h5-8,13-14,16-17,20H,9-12,15H2,1-4H3,(H,33,39)(H,32,34,36)/t16-,17-/m1/s1
InChIKeyFKAFJOLDXQKFHY-IAGOWNOFSA-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 (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]ethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]ethyl]propanamide (CID 129078175) is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]ethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]ethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]ethyl]propanamide is C[C@H](C(=O)N[C@H](C)c1nc(N(C)C)ccc1F)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]ethyl]propanamide?
The InChIKey is FKAFJOLDXQKFHY-IAGOWNOFSA-N. The full InChI is InChI=1S/C29H33ClFN7O3/c1-16(25-23(31)7-8-24(35-25)37(3)4)33-27(39)17(2)38-15-19-6-5-18(13-21(19)28(38)40)26-22(30)14-32-29(36-26)34-20-9-11-41-12-10-20/h5-8,13-14,16-17,20H,9-12,15H2,1-4H3,(H,33,39)(H,32,34,36)/t16-,17-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]ethyl]propanamide?
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-3-fluoro-2-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 (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(dimethylamino)-3-fluoro-2-pyridinyl]ethyl]propanamide is sourced from PubChem (CID 129078175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).