4-tert-butyl-N-[5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

C28H30N4O — CID 122662712

IUPAC4-tert-butyl-N-[5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
SMILESCc1c(-c2ncnc3[nH]ccc23)ccc2c1CCCC2NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H30N4O/c1-17-20-6-5-7-24(32-27(33)18-8-10-19(11-9-18)28(2,3)4)22(20)13-12-21(17)25-23-14-15-29-26(23)31-16-30-25/h8-16,24H,5-7H2,1-4H3,(H,32,33)(H,29,30,31)
InChIKeyNREQILAJZYQAQA-UHFFFAOYSA-N
MW438.58 g/mol
LogP6.04
Rot. Bonds3

About 4-tert-butyl-N-[5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

4-tert-butyl-N-[5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide (PubChem CID 122662712) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
PubChem CID122662712
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC Name4-tert-butyl-N-[5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
SMILESCc1c(-c2ncnc3[nH]ccc23)ccc2c1CCCC2NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H30N4O/c1-17-20-6-5-7-24(32-27(33)18-8-10-19(11-9-18)28(2,3)4)22(20)13-12-21(17)25-23-14-15-29-26(23)31-16-30-25/h8-16,24H,5-7H2,1-4H3,(H,32,33)(H,29,30,31)
InChIKeyNREQILAJZYQAQA-UHFFFAOYSA-N
XLogP6.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-(trifluoromethyl)benzamide
CID 118139118
4-tert-butyl-N-[(1R,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]benzamide
CID 7311333
N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-4-[(S)-methylsulfinyl]benzamide
CID 94669043
N-[(5R)-2-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide
CID 163647594
N-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide
CID 164603457
3-acetamido-N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide
CID 24790169
[3-cyclopropyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate
CID 174645719
2-N-[(1R)-5,6-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3,5-triazine-2,4-diamine
CID 141183978
4-tert-butyl-N-(4-oxocyclohexyl)benzamide
CID 43652861
N-(5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-4-oxo-3H-phthalazine-1-carboxamide
CID 154842859
5-tert-butyl-N-[[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-2-carboxamide
CID 118139094
4-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 46327284

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide (CID 122662712) is 4-tert-butyl-N-[5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide is Cc1c(-c2ncnc3[nH]ccc23)ccc2c1CCCC2NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The InChIKey is NREQILAJZYQAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O/c1-17-20-6-5-7-24(32-27(33)18-8-10-19(11-9-18)28(2,3)4)22(20)13-12-21(17)25-23-14-15-29-26(23)31-16-30-25/h8-16,24H,5-7H2,1-4H3,(H,32,33)(H,29,30,31).
What are the key properties of 4-tert-butyl-N-[5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
4-tert-butyl-N-[5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide has a molecular weight of 438.58 g/mol, XLogP of 6.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide is sourced from PubChem (CID 122662712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).