1-[4-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid

C28H30N4O2 — CID 46185752

IUPAC1-[4-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(Nc3nc(NC4CC5CCC4C5)cc(-c4ccccc4)n3)cc2)CCC1
InChIInChI=1S/C28H30N4O2/c33-26(34)28(13-4-14-28)21-9-11-22(12-10-21)29-27-31-24(19-5-2-1-3-6-19)17-25(32-27)30-23-16-18-7-8-20(23)15-18/h1-3,5-6,9-12,17-18,20,23H,4,7-8,13-16H2,(H,33,34)(H2,29,30,31,32)
InChIKeyDOFLDUSWNWDDSV-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.99
Rot. Bonds7

About 1-[4-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid

1-[4-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid (PubChem CID 46185752) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-[4-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid
PubChem CID46185752
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name1-[4-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(Nc3nc(NC4CC5CCC4C5)cc(-c4ccccc4)n3)cc2)CCC1
InChIInChI=1S/C28H30N4O2/c33-26(34)28(13-4-14-28)21-9-11-22(12-10-21)29-27-31-24(19-5-2-1-3-6-19)17-25(32-27)30-23-16-18-7-8-20(23)15-18/h1-3,5-6,9-12,17-18,20,23H,4,7-8,13-16H2,(H,33,34)(H2,29,30,31,32)
InChIKeyDOFLDUSWNWDDSV-UHFFFAOYSA-N
XLogP5.99
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid (CID 46185752) is 1-[4-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid is O=C(O)C1(c2ccc(Nc3nc(NC4CC5CCC4C5)cc(-c4ccccc4)n3)cc2)CCC1.
What is the InChIKey of 1-[4-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is DOFLDUSWNWDDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c33-26(34)28(13-4-14-28)21-9-11-22(12-10-21)29-27-31-24(19-5-2-1-3-6-19)17-25(32-27)30-23-16-18-7-8-20(23)15-18/h1-3,5-6,9-12,17-18,20,23H,4,7-8,13-16H2,(H,33,34)(H2,29,30,31,32).
What are the key properties of 1-[4-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
1-[4-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 454.57 g/mol, XLogP of 5.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 46185752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).