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

C30H34ClN5O5 — CID 137478518

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)propyl]propanamide
SMILESCOc1cccc(C(NC(=O)C(C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)C(C)O)c1
InChIInChI=1S/C30H34ClN5O5/c1-17(28(38)34-26(18(2)37)19-5-4-6-23(13-19)40-3)36-16-21-8-7-20(14-24(21)29(36)39)27-25(31)15-32-30(35-27)33-22-9-11-41-12-10-22/h4-8,13-15,17-18,22,26,37H,9-12,16H2,1-3H3,(H,34,38)(H,32,33,35)
InChIKeyVWWWQBWYBHQFNZ-UHFFFAOYSA-N
MW580.09 g/mol
LogP3.98
Rot. Bonds9

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)propyl]propanamide (PubChem CID 137478518) has the molecular formula C30H34ClN5O5 and a molecular weight of 580.09 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)propyl]propanamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)propyl]propanamide
PubChem CID137478518
Molecular FormulaC30H34ClN5O5
Molecular Weight580.09 g/mol
Exact Mass579.22
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)propyl]propanamide
SMILESCOc1cccc(C(NC(=O)C(C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)C(C)O)c1
InChIInChI=1S/C30H34ClN5O5/c1-17(28(38)34-26(18(2)37)19-5-4-6-23(13-19)40-3)36-16-21-8-7-20(14-24(21)29(36)39)27-25(31)15-32-30(35-27)33-22-9-11-41-12-10-22/h4-8,13-15,17-18,22,26,37H,9-12,16H2,1-3H3,(H,34,38)(H,32,33,35)
InChIKeyVWWWQBWYBHQFNZ-UHFFFAOYSA-N
XLogP3.98
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.09
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)propyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)propyl]propanamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)propyl]propanamide (CID 137478518) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)propyl]propanamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)propyl]propanamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)propyl]propanamide is COc1cccc(C(NC(=O)C(C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)C(C)O)c1.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)propyl]propanamide?
The InChIKey is VWWWQBWYBHQFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O5/c1-17(28(38)34-26(18(2)37)19-5-4-6-23(13-19)40-3)36-16-21-8-7-20(14-24(21)29(36)39)27-25(31)15-32-30(35-27)33-22-9-11-41-12-10-22/h4-8,13-15,17-18,22,26,37H,9-12,16H2,1-3H3,(H,34,38)(H,32,33,35).
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)propyl]propanamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)propyl]propanamide has a molecular weight of 580.09 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)propyl]propanamide is sourced from PubChem (CID 137478518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).