3-[9-[3-(butan-2-ylcarbamoyl)phenyl]purin-6-yl]-N-cyclopropyl-4-methylbenzamide

C27H28N6O2 — CID 143074273

IUPAC3-[9-[3-(butan-2-ylcarbamoyl)phenyl]purin-6-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCCC(C)NC(=O)c1cccc(-n2cnc3c(-c4cc(C(=O)NC5CC5)ccc4C)ncnc32)c1
InChIInChI=1S/C27H28N6O2/c1-4-17(3)31-26(34)18-6-5-7-21(12-18)33-15-30-24-23(28-14-29-25(24)33)22-13-19(9-8-16(22)2)27(35)32-20-10-11-20/h5-9,12-15,17,20H,4,10-11H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyKNMTZNVGCOGIFX-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.21
Rot. Bonds7

About 3-[9-[3-(butan-2-ylcarbamoyl)phenyl]purin-6-yl]-N-cyclopropyl-4-methylbenzamide

3-[9-[3-(butan-2-ylcarbamoyl)phenyl]purin-6-yl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 143074273) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-[9-[3-(butan-2-ylcarbamoyl)phenyl]purin-6-yl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[9-[3-(butan-2-ylcarbamoyl)phenyl]purin-6-yl]-N-cyclopropyl-4-methylbenzamide
PubChem CID143074273
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name3-[9-[3-(butan-2-ylcarbamoyl)phenyl]purin-6-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCCC(C)NC(=O)c1cccc(-n2cnc3c(-c4cc(C(=O)NC5CC5)ccc4C)ncnc32)c1
InChIInChI=1S/C27H28N6O2/c1-4-17(3)31-26(34)18-6-5-7-21(12-18)33-15-30-24-23(28-14-29-25(24)33)22-13-19(9-8-16(22)2)27(35)32-20-10-11-20/h5-9,12-15,17,20H,4,10-11H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyKNMTZNVGCOGIFX-UHFFFAOYSA-N
XLogP4.21
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide
CID 68531729
3-N-butan-2-yl-1-N-cyclopentylbenzene-1,3-dicarboxamide
CID 109051430
N-cyclopropyl-3-[6-[3-(hydroxymethyl)phenyl]purin-9-yl]-4-methylbenzamide
CID 11502193
N-cyclopropyl-4-methyl-3-[6-(2-methylbutylamino)purin-9-yl]benzamide
CID 68527878
N-cyclopropyl-4-methyl-3-(6-pyrimidin-5-ylpurin-9-yl)benzamide
CID 11610403
N-cyclopropyl-3-[6-(4-ethylpiperazin-1-yl)purin-9-yl]-4-methylbenzamide
CID 11531550
N-cyclopropyl-3-imidazo[4,5-b]pyridin-3-ylbenzamide
CID 46277251
4-N-butan-2-yl-2-N-cyclopropylpyridine-2,4-dicarboxamide
CID 109078600
2-N-butan-2-yl-4-N-cyclopropylpyridine-2,4-dicarboxamide
CID 109078405
N-butan-2-yl-3-(tetrazol-1-yl)benzamide
CID 42651210
N-[(2S)-butan-2-yl]-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10477230
6-N-butan-2-yl-2-N-cyclopropylpyridine-2,6-dicarboxamide
CID 109093809

Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-(butan-2-ylcarbamoyl)phenyl]purin-6-yl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[9-[3-(butan-2-ylcarbamoyl)phenyl]purin-6-yl]-N-cyclopropyl-4-methylbenzamide (CID 143074273) is 3-[9-[3-(butan-2-ylcarbamoyl)phenyl]purin-6-yl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[9-[3-(butan-2-ylcarbamoyl)phenyl]purin-6-yl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[9-[3-(butan-2-ylcarbamoyl)phenyl]purin-6-yl]-N-cyclopropyl-4-methylbenzamide is CCC(C)NC(=O)c1cccc(-n2cnc3c(-c4cc(C(=O)NC5CC5)ccc4C)ncnc32)c1.
What is the InChIKey of 3-[9-[3-(butan-2-ylcarbamoyl)phenyl]purin-6-yl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is KNMTZNVGCOGIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-4-17(3)31-26(34)18-6-5-7-21(12-18)33-15-30-24-23(28-14-29-25(24)33)22-13-19(9-8-16(22)2)27(35)32-20-10-11-20/h5-9,12-15,17,20H,4,10-11H2,1-3H3,(H,31,34)(H,32,35).
What are the key properties of 3-[9-[3-(butan-2-ylcarbamoyl)phenyl]purin-6-yl]-N-cyclopropyl-4-methylbenzamide?
3-[9-[3-(butan-2-ylcarbamoyl)phenyl]purin-6-yl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 468.56 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[3-(butan-2-ylcarbamoyl)phenyl]purin-6-yl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 143074273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).