(2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]propanamide

C28H30ClN5O4 — CID 129053010

IUPAC(2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]propanamide
SMILESC[C@@H](C(=O)N[C@H](CO)c1ccccc1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C28H30ClN5O4/c1-17(26(36)32-24(16-35)18-5-3-2-4-6-18)34-15-20-8-7-19(13-22(20)27(34)37)25-23(29)14-30-28(33-25)31-21-9-11-38-12-10-21/h2-8,13-14,17,21,24,35H,9-12,15-16H2,1H3,(H,32,36)(H,30,31,33)/t17-,24+/m0/s1
InChIKeyGGGYBEYBWMPBOB-BXKMTCNYSA-N
MW536.03 g/mol
LogP3.58
Rot. Bonds8

About (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]propanamide

(2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]propanamide (PubChem CID 129053010) has the molecular formula C28H30ClN5O4 and a molecular weight of 536.03 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-[(1S)-2-hydroxy-1-phenylethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]propanamide
PubChem CID129053010
Molecular FormulaC28H30ClN5O4
Molecular Weight536.03 g/mol
Exact Mass535.20
IUPAC Name(2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]propanamide
SMILESC[C@@H](C(=O)N[C@H](CO)c1ccccc1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C28H30ClN5O4/c1-17(26(36)32-24(16-35)18-5-3-2-4-6-18)34-15-20-8-7-19(13-22(20)27(34)37)25-23(29)14-30-28(33-25)31-21-9-11-38-12-10-21/h2-8,13-14,17,21,24,35H,9-12,15-16H2,1H3,(H,32,36)(H,30,31,33)/t17-,24+/m0/s1
InChIKeyGGGYBEYBWMPBOB-BXKMTCNYSA-N
XLogP3.58
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.03
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]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-[(1S)-2-hydroxy-1-phenylethyl]propanamide?
The IUPAC name of (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]propanamide (CID 129053010) is (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]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-[(1S)-2-hydroxy-1-phenylethyl]propanamide?
The canonical SMILES for (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]propanamide is C[C@@H](C(=O)N[C@H](CO)c1ccccc1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.
What is the InChIKey of (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]propanamide?
The InChIKey is GGGYBEYBWMPBOB-BXKMTCNYSA-N. The full InChI is InChI=1S/C28H30ClN5O4/c1-17(26(36)32-24(16-35)18-5-3-2-4-6-18)34-15-20-8-7-19(13-22(20)27(34)37)25-23(29)14-30-28(33-25)31-21-9-11-38-12-10-21/h2-8,13-14,17,21,24,35H,9-12,15-16H2,1H3,(H,32,36)(H,30,31,33)/t17-,24+/m0/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-[(1S)-2-hydroxy-1-phenylethyl]propanamide?
(2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]propanamide has a molecular weight of 536.03 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(1S)-2-hydroxy-1-phenylethyl]propanamide is sourced from PubChem (CID 129053010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).