4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide

C23H28N6O — CID 122314519

IUPAC4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCc1ccnc(Nc2cc(NCCNC(=O)c3ccc(C(C)(C)C)cc3)ncn2)c1
InChIInChI=1S/C23H28N6O/c1-16-9-10-24-20(13-16)29-21-14-19(27-15-28-21)25-11-12-26-22(30)17-5-7-18(8-6-17)23(2,3)4/h5-10,13-15H,11-12H2,1-4H3,(H,26,30)(H2,24,25,27,28,29)
InChIKeySVOUPAVNBXOTNW-UHFFFAOYSA-N
MW404.52 g/mol
LogP4.06
Rot. Bonds7

About 4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide

4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide (PubChem CID 122314519) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
PubChem CID122314519
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCc1ccnc(Nc2cc(NCCNC(=O)c3ccc(C(C)(C)C)cc3)ncn2)c1
InChIInChI=1S/C23H28N6O/c1-16-9-10-24-20(13-16)29-21-14-19(27-15-28-21)25-11-12-26-22(30)17-5-7-18(8-6-17)23(2,3)4/h5-10,13-15H,11-12H2,1-4H3,(H,26,30)(H2,24,25,27,28,29)
InChIKeySVOUPAVNBXOTNW-UHFFFAOYSA-N
XLogP4.06
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]furan-3-carboxamide
CID 122314731
6-ethoxy-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
CID 122314797
2,4-difluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122314561
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzamide
CID 121064497
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122314643
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-nitrobenzamide
CID 122315740
4-butoxy-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122315371
5-cyclopropyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-1,2-oxazole-3-carboxamide
CID 122314725
2,4-dimethyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzamide
CID 121064501
1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122314584
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]quinoxaline-6-carboxamide
CID 122314374
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-pyrrol-1-ylbenzamide
CID 122314351

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide (CID 122314519) is 4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide is Cc1ccnc(Nc2cc(NCCNC(=O)c3ccc(C(C)(C)C)cc3)ncn2)c1.
What is the InChIKey of 4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide?
The InChIKey is SVOUPAVNBXOTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-16-9-10-24-20(13-16)29-21-14-19(27-15-28-21)25-11-12-26-22(30)17-5-7-18(8-6-17)23(2,3)4/h5-10,13-15H,11-12H2,1-4H3,(H,26,30)(H2,24,25,27,28,29).
What are the key properties of 4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide?
4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide has a molecular weight of 404.52 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide is sourced from PubChem (CID 122314519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).