4-tert-butyl-N-[3-[6-[4-(2-hydroxyethylcarbamoyl)anilino]-9-methylpurin-2-yl]-2-methylphenyl]benzamide

C33H35N7O3 — CID 90656057

IUPAC4-tert-butyl-N-[3-[6-[4-(2-hydroxyethylcarbamoyl)anilino]-9-methylpurin-2-yl]-2-methylphenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)NCCO)cc2)c2ncn(C)c2n1
InChIInChI=1S/C33H35N7O3/c1-20-25(7-6-8-26(20)37-32(43)22-9-13-23(14-10-22)33(2,3)4)28-38-29(27-30(39-28)40(5)19-35-27)36-24-15-11-21(12-16-24)31(42)34-17-18-41/h6-16,19,41H,17-18H2,1-5H3,(H,34,42)(H,37,43)(H,36,38,39)
InChIKeyUAYYFDVPDSSTRT-UHFFFAOYSA-N
MW577.69 g/mol
LogP5.35
Rot. Bonds8

About 4-tert-butyl-N-[3-[6-[4-(2-hydroxyethylcarbamoyl)anilino]-9-methylpurin-2-yl]-2-methylphenyl]benzamide

4-tert-butyl-N-[3-[6-[4-(2-hydroxyethylcarbamoyl)anilino]-9-methylpurin-2-yl]-2-methylphenyl]benzamide (PubChem CID 90656057) has the molecular formula C33H35N7O3 and a molecular weight of 577.69 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[6-[4-(2-hydroxyethylcarbamoyl)anilino]-9-methylpurin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[6-[4-(2-hydroxyethylcarbamoyl)anilino]-9-methylpurin-2-yl]-2-methylphenyl]benzamide
PubChem CID90656057
Molecular FormulaC33H35N7O3
Molecular Weight577.69 g/mol
Exact Mass577.28
IUPAC Name4-tert-butyl-N-[3-[6-[4-(2-hydroxyethylcarbamoyl)anilino]-9-methylpurin-2-yl]-2-methylphenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)NCCO)cc2)c2ncn(C)c2n1
InChIInChI=1S/C33H35N7O3/c1-20-25(7-6-8-26(20)37-32(43)22-9-13-23(14-10-22)33(2,3)4)28-38-29(27-30(39-28)40(5)19-35-27)36-24-15-11-21(12-16-24)31(42)34-17-18-41/h6-16,19,41H,17-18H2,1-5H3,(H,34,42)(H,37,43)(H,36,38,39)
InChIKeyUAYYFDVPDSSTRT-UHFFFAOYSA-N
XLogP5.35
TPSA134.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[6-[4-(2-hydroxyethylcarbamoyl)anilino]-9-methylpurin-2-yl]-2-methylphenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[6-[4-(2-hydroxyethylcarbamoyl)anilino]-9-methylpurin-2-yl]-2-methylphenyl]benzamide (CID 90656057) is 4-tert-butyl-N-[3-[6-[4-(2-hydroxyethylcarbamoyl)anilino]-9-methylpurin-2-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[6-[4-(2-hydroxyethylcarbamoyl)anilino]-9-methylpurin-2-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[6-[4-(2-hydroxyethylcarbamoyl)anilino]-9-methylpurin-2-yl]-2-methylphenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)NCCO)cc2)c2ncn(C)c2n1.
What is the InChIKey of 4-tert-butyl-N-[3-[6-[4-(2-hydroxyethylcarbamoyl)anilino]-9-methylpurin-2-yl]-2-methylphenyl]benzamide?
The InChIKey is UAYYFDVPDSSTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O3/c1-20-25(7-6-8-26(20)37-32(43)22-9-13-23(14-10-22)33(2,3)4)28-38-29(27-30(39-28)40(5)19-35-27)36-24-15-11-21(12-16-24)31(42)34-17-18-41/h6-16,19,41H,17-18H2,1-5H3,(H,34,42)(H,37,43)(H,36,38,39).
What are the key properties of 4-tert-butyl-N-[3-[6-[4-(2-hydroxyethylcarbamoyl)anilino]-9-methylpurin-2-yl]-2-methylphenyl]benzamide?
4-tert-butyl-N-[3-[6-[4-(2-hydroxyethylcarbamoyl)anilino]-9-methylpurin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 577.69 g/mol, XLogP of 5.35, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[6-[4-(2-hydroxyethylcarbamoyl)anilino]-9-methylpurin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 90656057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).