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

C29H32ClN5O4 — CID 129077784

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(3-methoxyphenyl)propan-2-yl]acetamide
SMILESCOc1cccc(C(C)(C)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C29H32ClN5O4/c1-29(2,20-5-4-6-22(14-20)38-3)34-25(36)17-35-16-19-8-7-18(13-23(19)27(35)37)26-24(30)15-31-28(33-26)32-21-9-11-39-12-10-21/h4-8,13-15,21H,9-12,16-17H2,1-3H3,(H,34,36)(H,31,32,33)
InChIKeyGPGSMCNTSMZGMB-UHFFFAOYSA-N
MW550.06 g/mol
LogP4.40
Rot. Bonds8

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(3-methoxyphenyl)propan-2-yl]acetamide (PubChem CID 129077784) has the molecular formula C29H32ClN5O4 and a molecular weight of 550.06 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-(3-methoxyphenyl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(3-methoxyphenyl)propan-2-yl]acetamide
PubChem CID129077784
Molecular FormulaC29H32ClN5O4
Molecular Weight550.06 g/mol
Exact Mass549.21
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(3-methoxyphenyl)propan-2-yl]acetamide
SMILESCOc1cccc(C(C)(C)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C29H32ClN5O4/c1-29(2,20-5-4-6-22(14-20)38-3)34-25(36)17-35-16-19-8-7-18(13-23(19)27(35)37)26-24(30)15-31-28(33-26)32-21-9-11-39-12-10-21/h4-8,13-15,21H,9-12,16-17H2,1-3H3,(H,34,36)(H,31,32,33)
InChIKeyGPGSMCNTSMZGMB-UHFFFAOYSA-N
XLogP4.40
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.06
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(3-methoxyphenyl)propan-2-yl]acetamide 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-(3-methoxyphenyl)propan-2-yl]acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(3-methoxyphenyl)propan-2-yl]acetamide (CID 129077784) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(3-methoxyphenyl)propan-2-yl]acetamide.
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-(3-methoxyphenyl)propan-2-yl]acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(3-methoxyphenyl)propan-2-yl]acetamide is COc1cccc(C(C)(C)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=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-(3-methoxyphenyl)propan-2-yl]acetamide?
The InChIKey is GPGSMCNTSMZGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O4/c1-29(2,20-5-4-6-22(14-20)38-3)34-25(36)17-35-16-19-8-7-18(13-23(19)27(35)37)26-24(30)15-31-28(33-26)32-21-9-11-39-12-10-21/h4-8,13-15,21H,9-12,16-17H2,1-3H3,(H,34,36)(H,31,32,33).
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-(3-methoxyphenyl)propan-2-yl]acetamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(3-methoxyphenyl)propan-2-yl]acetamide has a molecular weight of 550.06 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-(3-methoxyphenyl)propan-2-yl]acetamide is sourced from PubChem (CID 129077784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).