1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea

C26H27N7O — CID 122316135

IUPAC1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2ccc(Nc3cc(Nc4ccccn4)ncn3)cc2)cc1
InChIInChI=1S/C26H27N7O/c1-26(2,3)18-7-9-20(10-8-18)31-25(34)32-21-13-11-19(12-14-21)30-23-16-24(29-17-28-23)33-22-6-4-5-15-27-22/h4-17H,1-3H3,(H2,31,32,34)(H2,27,28,29,30,33)
InChIKeyGQSHCXGSKDLQFR-UHFFFAOYSA-N
MW453.55 g/mol
LogP6.30
Rot. Bonds6

About 1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea

1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 122316135) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
PubChem CID122316135
Molecular FormulaC26H27N7O
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC Name1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2ccc(Nc3cc(Nc4ccccn4)ncn3)cc2)cc1
InChIInChI=1S/C26H27N7O/c1-26(2,3)18-7-9-20(10-8-18)31-25(34)32-21-13-11-19(12-14-21)30-23-16-24(29-17-28-23)33-22-6-4-5-15-27-22/h4-17H,1-3H3,(H2,31,32,34)(H2,27,28,29,30,33)
InChIKeyGQSHCXGSKDLQFR-UHFFFAOYSA-N
XLogP6.30
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea with MolForge

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Related Compounds

1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
CID 122315905
1-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 122315913
4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316986
N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 122315829
2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122315780
6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 117085780
N-(4-tert-butylphenyl)-N'-pyridin-2-yloxamide
CID 108525928
2-(4-fluorophenyl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122315816
2-pyrazol-1-yl-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122316044
2-(4-chlorophenyl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122315807
2,4-difluoro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122315819
2-phenylmethoxy-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122316019

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea (CID 122316135) is 1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea is CC(C)(C)c1ccc(NC(=O)Nc2ccc(Nc3cc(Nc4ccccn4)ncn3)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is GQSHCXGSKDLQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O/c1-26(2,3)18-7-9-20(10-8-18)31-25(34)32-21-13-11-19(12-14-21)30-23-16-24(29-17-28-23)33-22-6-4-5-15-27-22/h4-17H,1-3H3,(H2,31,32,34)(H2,27,28,29,30,33).
What are the key properties of 1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea?
1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 453.55 g/mol, XLogP of 6.30, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 122316135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).