4-[[4-(2-(18F)fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl](18F)benzamide

C30H32FN7O — CID 24743971

IUPAC4-[[4-(2-(18F)fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl](18F)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(CC[18F])CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C30H32FN7O/c1-22-4-9-26(19-28(22)36-30-33-13-10-27(35-30)25-3-2-12-32-20-25)34-29(39)24-7-5-23(6-8-24)21-38-17-15-37(14-11-31)16-18-38/h2-10,12-13,19-20H,11,14-18,21H2,1H3,(H,34,39)(H,33,35,36)/i31-1
InChIKeyIJJBQXDUBAQHKQ-MNHPIYLBSA-N
MW524.63 g/mol
LogP4.93
Rot. Bonds9

About 4-[[4-(2-(18F)fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl](18F)benzamide

4-[[4-(2-(18F)fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl](18F)benzamide (PubChem CID 24743971) has the molecular formula C30H32FN7O and a molecular weight of 524.63 g/mol. Its IUPAC name is 4-[[4-(2-(18F)fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl](18F)benzamide.

Molecular Properties

Compound Name4-[[4-(2-(18F)fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl](18F)benzamide
PubChem CID24743971
Molecular FormulaC30H32FN7O
Molecular Weight524.63 g/mol
Exact Mass524.27
IUPAC Name4-[[4-(2-(18F)fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl](18F)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(CC[18F])CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C30H32FN7O/c1-22-4-9-26(19-28(22)36-30-33-13-10-27(35-30)25-3-2-12-32-20-25)34-29(39)24-7-5-23(6-8-24)21-38-17-15-37(14-11-31)16-18-38/h2-10,12-13,19-20H,11,14-18,21H2,1H3,(H,34,39)(H,33,35,36)/i31-1
InChIKeyIJJBQXDUBAQHKQ-MNHPIYLBSA-N
XLogP4.93
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-(18F)fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl](18F)benzamide?
The IUPAC name of 4-[[4-(2-(18F)fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl](18F)benzamide (CID 24743971) is 4-[[4-(2-(18F)fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl](18F)benzamide.
What is the SMILES notation for 4-[[4-(2-(18F)fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl](18F)benzamide?
The canonical SMILES for 4-[[4-(2-(18F)fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl](18F)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(CC[18F])CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-[[4-(2-(18F)fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl](18F)benzamide?
The InChIKey is IJJBQXDUBAQHKQ-MNHPIYLBSA-N. The full InChI is InChI=1S/C30H32FN7O/c1-22-4-9-26(19-28(22)36-30-33-13-10-27(35-30)25-3-2-12-32-20-25)34-29(39)24-7-5-23(6-8-24)21-38-17-15-37(14-11-31)16-18-38/h2-10,12-13,19-20H,11,14-18,21H2,1H3,(H,34,39)(H,33,35,36)/i31-1.
What are the key properties of 4-[[4-(2-(18F)fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl](18F)benzamide?
4-[[4-(2-(18F)fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl](18F)benzamide has a molecular weight of 524.63 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-(18F)fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl](18F)benzamide is sourced from PubChem (CID 24743971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).