4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine

C29H32FN9O — CID 118031439

IUPAC4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine
SMILESFc1cc(O[C@H]2CCCNC2)ccc1Nc1ncnc(N2CCN(c3ncc(Cc4ccccc4)cn3)CC2)n1
InChIInChI=1S/C29H32FN9O/c30-25-16-23(40-24-7-4-10-31-19-24)8-9-26(25)36-27-34-20-35-29(37-27)39-13-11-38(12-14-39)28-32-17-22(18-33-28)15-21-5-2-1-3-6-21/h1-3,5-6,8-9,16-18,20,24,31H,4,7,10-15,19H2,(H,34,35,36,37)/t24-/m0/s1
InChIKeyPRGZIJDFFQYJLL-DEOSSOPVSA-N
MW541.64 g/mol
LogP3.59
Rot. Bonds8

About 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine

4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine (PubChem CID 118031439) has the molecular formula C29H32FN9O and a molecular weight of 541.64 g/mol. Its IUPAC name is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine
PubChem CID118031439
Molecular FormulaC29H32FN9O
Molecular Weight541.64 g/mol
Exact Mass541.27
IUPAC Name4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine
SMILESFc1cc(O[C@H]2CCCNC2)ccc1Nc1ncnc(N2CCN(c3ncc(Cc4ccccc4)cn3)CC2)n1
InChIInChI=1S/C29H32FN9O/c30-25-16-23(40-24-7-4-10-31-19-24)8-9-26(25)36-27-34-20-35-29(37-27)39-13-11-38(12-14-39)28-32-17-22(18-33-28)15-21-5-2-1-3-6-21/h1-3,5-6,8-9,16-18,20,24,31H,4,7,10-15,19H2,(H,34,35,36,37)/t24-/m0/s1
InChIKeyPRGZIJDFFQYJLL-DEOSSOPVSA-N
XLogP3.59
TPSA104.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine (CID 118031439) is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine is Fc1cc(O[C@H]2CCCNC2)ccc1Nc1ncnc(N2CCN(c3ncc(Cc4ccccc4)cn3)CC2)n1.
What is the InChIKey of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine?
The InChIKey is PRGZIJDFFQYJLL-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32FN9O/c30-25-16-23(40-24-7-4-10-31-19-24)8-9-26(25)36-27-34-20-35-29(37-27)39-13-11-38(12-14-39)28-32-17-22(18-33-28)15-21-5-2-1-3-6-21/h1-3,5-6,8-9,16-18,20,24,31H,4,7,10-15,19H2,(H,34,35,36,37)/t24-/m0/s1.
What are the key properties of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine?
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine has a molecular weight of 541.64 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[2-fluoro-4-[(3S)-piperidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 118031439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).