2-[6-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

C29H32ClF2N5O5 — CID 137495745

IUPAC2-[6-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)C(C)N2Cc3ccc(-c4nc(NC5CCOCC5F)ncc4Cl)cc3C2O)c1
InChIInChI=1S/C29H32ClF2N5O5/c1-15(27(39)34-25(13-38)18-7-19(31)10-20(8-18)41-2)37-12-17-4-3-16(9-21(17)28(37)40)26-22(30)11-33-29(36-26)35-24-5-6-42-14-23(24)32/h3-4,7-11,15,23-25,28,38,40H,5-6,12-14H2,1-2H3,(H,34,39)(H,33,35,36)/t15?,23?,24?,25-,28?/m1/s1
InChIKeyHYZMZEXKPXRQFO-FQOKVBRVSA-N
MW604.05 g/mol
LogP3.53
Rot. Bonds9

About 2-[6-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

2-[6-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (PubChem CID 137495745) has the molecular formula C29H32ClF2N5O5 and a molecular weight of 604.05 g/mol. Its IUPAC name is 2-[6-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name2-[6-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
PubChem CID137495745
Molecular FormulaC29H32ClF2N5O5
Molecular Weight604.05 g/mol
Exact Mass603.21
IUPAC Name2-[6-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)C(C)N2Cc3ccc(-c4nc(NC5CCOCC5F)ncc4Cl)cc3C2O)c1
InChIInChI=1S/C29H32ClF2N5O5/c1-15(27(39)34-25(13-38)18-7-19(31)10-20(8-18)41-2)37-12-17-4-3-16(9-21(17)28(37)40)26-22(30)11-33-29(36-26)35-24-5-6-42-14-23(24)32/h3-4,7-11,15,23-25,28,38,40H,5-6,12-14H2,1-2H3,(H,34,39)(H,33,35,36)/t15?,23?,24?,25-,28?/m1/s1
InChIKeyHYZMZEXKPXRQFO-FQOKVBRVSA-N
XLogP3.53
TPSA129.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.05
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[6-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-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 2-[6-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The IUPAC name of 2-[6-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (CID 137495745) is 2-[6-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.
What is the SMILES notation for 2-[6-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The canonical SMILES for 2-[6-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is COc1cc(F)cc([C@@H](CO)NC(=O)C(C)N2Cc3ccc(-c4nc(NC5CCOCC5F)ncc4Cl)cc3C2O)c1.
What is the InChIKey of 2-[6-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The InChIKey is HYZMZEXKPXRQFO-FQOKVBRVSA-N. The full InChI is InChI=1S/C29H32ClF2N5O5/c1-15(27(39)34-25(13-38)18-7-19(31)10-20(8-18)41-2)37-12-17-4-3-16(9-21(17)28(37)40)26-22(30)11-33-29(36-26)35-24-5-6-42-14-23(24)32/h3-4,7-11,15,23-25,28,38,40H,5-6,12-14H2,1-2H3,(H,34,39)(H,33,35,36)/t15?,23?,24?,25-,28?/m1/s1.
What are the key properties of 2-[6-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
2-[6-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide has a molecular weight of 604.05 g/mol, XLogP of 3.53, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-chloro-2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 137495745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).