(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]propanamide

C28H28ClF2N5O4 — CID 129077909

IUPAC(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](CO)c1cc(F)cc(F)c1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C28H28ClF2N5O4/c1-15(26(38)34-24(14-37)18-8-19(30)11-20(31)9-18)36-13-17-3-2-16(10-22(17)27(36)39)25-23(29)12-32-28(35-25)33-21-4-6-40-7-5-21/h2-3,8-12,15,21,24,37H,4-7,13-14H2,1H3,(H,34,38)(H,32,33,35)/t15-,24-/m1/s1
InChIKeyRBNBOLCRQCQAMN-OYLFLEFRSA-N
MW572.01 g/mol
LogP3.86
Rot. Bonds8

About (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]propanamide

(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]propanamide (PubChem CID 129077909) has the molecular formula C28H28ClF2N5O4 and a molecular weight of 572.01 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-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]propanamide
PubChem CID129077909
Molecular FormulaC28H28ClF2N5O4
Molecular Weight572.01 g/mol
Exact Mass571.18
IUPAC Name(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](CO)c1cc(F)cc(F)c1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C28H28ClF2N5O4/c1-15(26(38)34-24(14-37)18-8-19(30)11-20(31)9-18)36-13-17-3-2-16(10-22(17)27(36)39)25-23(29)12-32-28(35-25)33-21-4-6-40-7-5-21/h2-3,8-12,15,21,24,37H,4-7,13-14H2,1H3,(H,34,38)(H,32,33,35)/t15-,24-/m1/s1
InChIKeyRBNBOLCRQCQAMN-OYLFLEFRSA-N
XLogP3.86
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.01
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]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-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]propanamide (CID 129077909) is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]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-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]propanamide is C[C@H](C(=O)N[C@H](CO)c1cc(F)cc(F)c1)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-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]propanamide?
The InChIKey is RBNBOLCRQCQAMN-OYLFLEFRSA-N. The full InChI is InChI=1S/C28H28ClF2N5O4/c1-15(26(38)34-24(14-37)18-8-19(30)11-20(31)9-18)36-13-17-3-2-16(10-22(17)27(36)39)25-23(29)12-32-28(35-25)33-21-4-6-40-7-5-21/h2-3,8-12,15,21,24,37H,4-7,13-14H2,1H3,(H,34,38)(H,32,33,35)/t15-,24-/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-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]propanamide?
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]propanamide has a molecular weight of 572.01 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 129077909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).