(2R)-2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

C27H27ClFN5O5 — CID 129078194

IUPAC(2R)-2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5COC5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C27H27ClFN5O5/c1-14(25(36)32-23(11-35)17-5-18(29)8-20(6-17)38-2)34-10-16-4-3-15(7-21(16)26(34)37)24-22(28)9-30-27(33-24)31-19-12-39-13-19/h3-9,14,19,23,35H,10-13H2,1-2H3,(H,32,36)(H,30,31,33)/t14-,23-/m1/s1
InChIKeyDUYFLAFQTUKXIK-QKFKETGDSA-N
MW555.99 g/mol
LogP2.95
Rot. Bonds9

About (2R)-2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

(2R)-2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (PubChem CID 129078194) has the molecular formula C27H27ClFN5O5 and a molecular weight of 555.99 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
PubChem CID129078194
Molecular FormulaC27H27ClFN5O5
Molecular Weight555.99 g/mol
Exact Mass555.17
IUPAC Name(2R)-2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5COC5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C27H27ClFN5O5/c1-14(25(36)32-23(11-35)17-5-18(29)8-20(6-17)38-2)34-10-16-4-3-15(7-21(16)26(34)37)24-22(28)9-30-27(33-24)31-19-12-39-13-19/h3-9,14,19,23,35H,10-13H2,1-2H3,(H,32,36)(H,30,31,33)/t14-,23-/m1/s1
InChIKeyDUYFLAFQTUKXIK-QKFKETGDSA-N
XLogP2.95
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.99
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (CID 129078194) is (2R)-2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5COC5)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The InChIKey is DUYFLAFQTUKXIK-QKFKETGDSA-N. The full InChI is InChI=1S/C27H27ClFN5O5/c1-14(25(36)32-23(11-35)17-5-18(29)8-20(6-17)38-2)34-10-16-4-3-15(7-21(16)26(34)37)24-22(28)9-30-27(33-24)31-19-12-39-13-19/h3-9,14,19,23,35H,10-13H2,1-2H3,(H,32,36)(H,30,31,33)/t14-,23-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
(2R)-2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide has a molecular weight of 555.99 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 129078194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).