4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine

C26H30FN11O — CID 118031440

IUPAC4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
SMILESFc1cccc(Cc2cnc(N3CCN(c4ncnc(Nc5cnn(C[C@@H]6CNCCO6)c5)n4)CC3)nc2)c1
InChIInChI=1S/C26H30FN11O/c27-21-3-1-2-19(11-21)10-20-12-29-25(30-13-20)36-5-7-37(8-6-36)26-32-18-31-24(35-26)34-22-14-33-38(16-22)17-23-15-28-4-9-39-23/h1-3,11-14,16,18,23,28H,4-10,15,17H2,(H,31,32,34,35)/t23-/m0/s1
InChIKeyHPKIPOYELCNYBJ-QHCPKHFHSA-N
MW531.60 g/mol
LogP1.65
Rot. Bonds8

About 4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine

4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine (PubChem CID 118031440) has the molecular formula C26H30FN11O and a molecular weight of 531.60 g/mol. Its IUPAC name is 4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
PubChem CID118031440
Molecular FormulaC26H30FN11O
Molecular Weight531.60 g/mol
Exact Mass531.26
IUPAC Name4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
SMILESFc1cccc(Cc2cnc(N3CCN(c4ncnc(Nc5cnn(C[C@@H]6CNCCO6)c5)n4)CC3)nc2)c1
InChIInChI=1S/C26H30FN11O/c27-21-3-1-2-19(11-21)10-20-12-29-25(30-13-20)36-5-7-37(8-6-36)26-32-18-31-24(35-26)34-22-14-33-38(16-22)17-23-15-28-4-9-39-23/h1-3,11-14,16,18,23,28H,4-10,15,17H2,(H,31,32,34,35)/t23-/m0/s1
InChIKeyHPKIPOYELCNYBJ-QHCPKHFHSA-N
XLogP1.65
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine (CID 118031440) is 4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine is Fc1cccc(Cc2cnc(N3CCN(c4ncnc(Nc5cnn(C[C@@H]6CNCCO6)c5)n4)CC3)nc2)c1.
What is the InChIKey of 4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?
The InChIKey is HPKIPOYELCNYBJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30FN11O/c27-21-3-1-2-19(11-21)10-20-12-29-25(30-13-20)36-5-7-37(8-6-36)26-32-18-31-24(35-26)34-22-14-33-38(16-22)17-23-15-28-4-9-39-23/h1-3,11-14,16,18,23,28H,4-10,15,17H2,(H,31,32,34,35)/t23-/m0/s1.
What are the key properties of 4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?
4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine has a molecular weight of 531.60 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(3-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 118031440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).