1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-3-ol

C28H31N9O — CID 123415301

IUPAC1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-3-ol
SMILESOC1CCN(c2ccc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)cc2)C1
InChIInChI=1S/C28H31N9O/c38-25-10-11-37(19-25)24-8-6-23(7-9-24)33-26-31-20-32-28(34-26)36-14-12-35(13-15-36)27-29-17-22(18-30-27)16-21-4-2-1-3-5-21/h1-9,17-18,20,25,38H,10-16,19H2,(H,31,32,33,34)
InChIKeyLULOBEQQQASSAL-UHFFFAOYSA-N
MW509.62 g/mol
LogP2.89
Rot. Bonds7

About 1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-3-ol

1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-3-ol (PubChem CID 123415301) has the molecular formula C28H31N9O and a molecular weight of 509.62 g/mol. Its IUPAC name is 1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-3-ol
PubChem CID123415301
Molecular FormulaC28H31N9O
Molecular Weight509.62 g/mol
Exact Mass509.27
IUPAC Name1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-3-ol
SMILESOC1CCN(c2ccc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)cc2)C1
InChIInChI=1S/C28H31N9O/c38-25-10-11-37(19-25)24-8-6-23(7-9-24)33-26-31-20-32-28(34-26)36-14-12-35(13-15-36)27-29-17-22(18-30-27)16-21-4-2-1-3-5-21/h1-9,17-18,20,25,38H,10-16,19H2,(H,31,32,33,34)
InChIKeyLULOBEQQQASSAL-UHFFFAOYSA-N
XLogP2.89
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-3-ol?
The IUPAC name of 1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-3-ol (CID 123415301) is 1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-3-ol is OC1CCN(c2ccc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)cc2)C1.
What is the InChIKey of 1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-3-ol?
The InChIKey is LULOBEQQQASSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O/c38-25-10-11-37(19-25)24-8-6-23(7-9-24)33-26-31-20-32-28(34-26)36-14-12-35(13-15-36)27-29-17-22(18-30-27)16-21-4-2-1-3-5-21/h1-9,17-18,20,25,38H,10-16,19H2,(H,31,32,33,34).
What are the key properties of 1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-3-ol?
1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-3-ol has a molecular weight of 509.62 g/mol, XLogP of 2.89, 7 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-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 123415301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).