4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide

C27H28N6O — CID 122316986

IUPAC4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCc1nc(Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc(Nc2ccccn2)n1
InChIInChI=1S/C27H28N6O/c1-18-29-24(17-25(30-18)33-23-7-5-6-16-28-23)31-21-12-14-22(15-13-21)32-26(34)19-8-10-20(11-9-19)27(2,3)4/h5-17H,1-4H3,(H,32,34)(H2,28,29,30,31,33)
InChIKeyCBRZWCOUVJQCBT-UHFFFAOYSA-N
MW452.56 g/mol
LogP6.22
Rot. Bonds6

About 4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide

4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 122316986) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
PubChem CID122316986
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCc1nc(Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc(Nc2ccccn2)n1
InChIInChI=1S/C27H28N6O/c1-18-29-24(17-25(30-18)33-23-7-5-6-16-28-23)31-21-12-14-22(15-13-21)32-26(34)19-8-10-20(11-9-19)27(2,3)4/h5-17H,1-4H3,(H,32,34)(H2,28,29,30,31,33)
InChIKeyCBRZWCOUVJQCBT-UHFFFAOYSA-N
XLogP6.22
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide
CID 122317045
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]thiophene-3-carboxamide
CID 122317137
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122317139
2-methoxy-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide
CID 122317288
4-tert-butyl-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 50748478
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
CID 122316969
2,4-dimethyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1,3-thiazole-5-carboxamide
CID 122317031
1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
CID 122316135
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide
CID 122317189
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 122317010
1-methyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2-oxopyridine-3-carboxamide
CID 122317146
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]cyclobutanecarboxamide
CID 122317195

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide (CID 122316986) is 4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide is Cc1nc(Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc(Nc2ccccn2)n1.
What is the InChIKey of 4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide?
The InChIKey is CBRZWCOUVJQCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-18-29-24(17-25(30-18)33-23-7-5-6-16-28-23)31-21-12-14-22(15-13-21)32-26(34)19-8-10-20(11-9-19)27(2,3)4/h5-17H,1-4H3,(H,32,34)(H2,28,29,30,31,33).
What are the key properties of 4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide?
4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide has a molecular weight of 452.56 g/mol, XLogP of 6.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 122316986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).