2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)butyl]acetamide

C26H28ClN5O3 — CID 175250153

IUPAC2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)butyl]acetamide
SMILESCCC(O)C(NC(=O)CN1Cc2ccc(-c3nc(NC)ncc3Cl)cc2C1=O)c1cccc(C)c1
InChIInChI=1S/C26H28ClN5O3/c1-4-21(33)24(16-7-5-6-15(2)10-16)30-22(34)14-32-13-18-9-8-17(11-19(18)25(32)35)23-20(27)12-29-26(28-3)31-23/h5-12,21,24,33H,4,13-14H2,1-3H3,(H,30,34)(H,28,29,31)
InChIKeyKNAFJTPZFFAMSN-UHFFFAOYSA-N
MW494.00 g/mol
LogP3.73
Rot. Bonds8

About 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)butyl]acetamide

2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)butyl]acetamide (PubChem CID 175250153) has the molecular formula C26H28ClN5O3 and a molecular weight of 494.00 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)butyl]acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)butyl]acetamide
PubChem CID175250153
Molecular FormulaC26H28ClN5O3
Molecular Weight494.00 g/mol
Exact Mass493.19
IUPAC Name2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)butyl]acetamide
SMILESCCC(O)C(NC(=O)CN1Cc2ccc(-c3nc(NC)ncc3Cl)cc2C1=O)c1cccc(C)c1
InChIInChI=1S/C26H28ClN5O3/c1-4-21(33)24(16-7-5-6-15(2)10-16)30-22(34)14-32-13-18-9-8-17(11-19(18)25(32)35)23-20(27)12-29-26(28-3)31-23/h5-12,21,24,33H,4,13-14H2,1-3H3,(H,30,34)(H,28,29,31)
InChIKeyKNAFJTPZFFAMSN-UHFFFAOYSA-N
XLogP3.73
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)butyl]acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)butyl]acetamide (CID 175250153) is 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)butyl]acetamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)butyl]acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)butyl]acetamide is CCC(O)C(NC(=O)CN1Cc2ccc(-c3nc(NC)ncc3Cl)cc2C1=O)c1cccc(C)c1.
What is the InChIKey of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)butyl]acetamide?
The InChIKey is KNAFJTPZFFAMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3/c1-4-21(33)24(16-7-5-6-15(2)10-16)30-22(34)14-32-13-18-9-8-17(11-19(18)25(32)35)23-20(27)12-29-26(28-3)31-23/h5-12,21,24,33H,4,13-14H2,1-3H3,(H,30,34)(H,28,29,31).
What are the key properties of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)butyl]acetamide?
2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)butyl]acetamide has a molecular weight of 494.00 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)butyl]acetamide is sourced from PubChem (CID 175250153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).