1-[4-[[4-[4-(5-but-3-enylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol

C26H33N9O — CID 123917619

IUPAC1-[4-[[4-[4-(5-but-3-enylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol
SMILESC=CCCc1cnc(N2CCN(c3ncnc(Nc4ccc(N5CCCC(O)C5)cc4)n3)CC2)nc1
InChIInChI=1S/C26H33N9O/c1-2-3-5-20-16-27-25(28-17-20)33-12-14-34(15-13-33)26-30-19-29-24(32-26)31-21-7-9-22(10-8-21)35-11-4-6-23(36)18-35/h2,7-10,16-17,19,23,36H,1,3-6,11-15,18H2,(H,29,30,31,32)
InChIKeyVIKYFVRMDSNYSY-UHFFFAOYSA-N
MW487.61 g/mol
LogP2.81
Rot. Bonds8

About 1-[4-[[4-[4-(5-but-3-enylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol

1-[4-[[4-[4-(5-but-3-enylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol (PubChem CID 123917619) has the molecular formula C26H33N9O and a molecular weight of 487.61 g/mol. Its IUPAC name is 1-[4-[[4-[4-(5-but-3-enylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[4-[[4-[4-(5-but-3-enylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol
PubChem CID123917619
Molecular FormulaC26H33N9O
Molecular Weight487.61 g/mol
Exact Mass487.28
IUPAC Name1-[4-[[4-[4-(5-but-3-enylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol
SMILESC=CCCc1cnc(N2CCN(c3ncnc(Nc4ccc(N5CCCC(O)C5)cc4)n3)CC2)nc1
InChIInChI=1S/C26H33N9O/c1-2-3-5-20-16-27-25(28-17-20)33-12-14-34(15-13-33)26-30-19-29-24(32-26)31-21-7-9-22(10-8-21)35-11-4-6-23(36)18-35/h2,7-10,16-17,19,23,36H,1,3-6,11-15,18H2,(H,29,30,31,32)
InChIKeyVIKYFVRMDSNYSY-UHFFFAOYSA-N
XLogP2.81
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-(5-but-3-enylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol?
The IUPAC name of 1-[4-[[4-[4-(5-but-3-enylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol (CID 123917619) is 1-[4-[[4-[4-(5-but-3-enylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol.
What is the SMILES notation for 1-[4-[[4-[4-(5-but-3-enylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol?
The canonical SMILES for 1-[4-[[4-[4-(5-but-3-enylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol is C=CCCc1cnc(N2CCN(c3ncnc(Nc4ccc(N5CCCC(O)C5)cc4)n3)CC2)nc1.
What is the InChIKey of 1-[4-[[4-[4-(5-but-3-enylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol?
The InChIKey is VIKYFVRMDSNYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O/c1-2-3-5-20-16-27-25(28-17-20)33-12-14-34(15-13-33)26-30-19-29-24(32-26)31-21-7-9-22(10-8-21)35-11-4-6-23(36)18-35/h2,7-10,16-17,19,23,36H,1,3-6,11-15,18H2,(H,29,30,31,32).
What are the key properties of 1-[4-[[4-[4-(5-but-3-enylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol?
1-[4-[[4-[4-(5-but-3-enylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol has a molecular weight of 487.61 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[4-(5-but-3-enylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol is sourced from PubChem (CID 123917619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).