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

C30H28ClN5O3 — CID 129053168

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(naphthalen-2-ylmethyl)acetamide
SMILESO=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)NCc1ccc2ccccc2c1
InChIInChI=1S/C30H28ClN5O3/c31-26-16-33-30(34-24-9-11-39-12-10-24)35-28(26)22-7-8-23-17-36(29(38)25(23)14-22)18-27(37)32-15-19-5-6-20-3-1-2-4-21(20)13-19/h1-8,13-14,16,24H,9-12,15,17-18H2,(H,32,37)(H,33,34,35)
InChIKeyGZXVVMRZCIZEPL-UHFFFAOYSA-N
MW542.04 g/mol
LogP4.81
Rot. Bonds7

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(naphthalen-2-ylmethyl)acetamide (PubChem CID 129053168) has the molecular formula C30H28ClN5O3 and a molecular weight of 542.04 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(naphthalen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(naphthalen-2-ylmethyl)acetamide
PubChem CID129053168
Molecular FormulaC30H28ClN5O3
Molecular Weight542.04 g/mol
Exact Mass541.19
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(naphthalen-2-ylmethyl)acetamide
SMILESO=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)NCc1ccc2ccccc2c1
InChIInChI=1S/C30H28ClN5O3/c31-26-16-33-30(34-24-9-11-39-12-10-24)35-28(26)22-7-8-23-17-36(29(38)25(23)14-22)18-27(37)32-15-19-5-6-20-3-1-2-4-21(20)13-19/h1-8,13-14,16,24H,9-12,15,17-18H2,(H,32,37)(H,33,34,35)
InChIKeyGZXVVMRZCIZEPL-UHFFFAOYSA-N
XLogP4.81
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.04
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(naphthalen-2-ylmethyl)acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(naphthalen-2-ylmethyl)acetamide (CID 129053168) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(naphthalen-2-ylmethyl)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-(naphthalen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(naphthalen-2-ylmethyl)acetamide is O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)NCc1ccc2ccccc2c1.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(naphthalen-2-ylmethyl)acetamide?
The InChIKey is GZXVVMRZCIZEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O3/c31-26-16-33-30(34-24-9-11-39-12-10-24)35-28(26)22-7-8-23-17-36(29(38)25(23)14-22)18-27(37)32-15-19-5-6-20-3-1-2-4-21(20)13-19/h1-8,13-14,16,24H,9-12,15,17-18H2,(H,32,37)(H,33,34,35).
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(naphthalen-2-ylmethyl)acetamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(naphthalen-2-ylmethyl)acetamide has a molecular weight of 542.04 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(naphthalen-2-ylmethyl)acetamide is sourced from PubChem (CID 129053168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).