1-[[4-[5-(2-tert-butyl-6-pyridin-2-yl-4-pyridinyl)-3-pyridinyl]phenyl]methyl]-4-propan-2-ylpiperazine

C33H39N5 — CID 68762413

IUPAC1-[[4-[5-(2-tert-butyl-6-pyridin-2-yl-4-pyridinyl)-3-pyridinyl]phenyl]methyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(Cc2ccc(-c3cncc(-c4cc(-c5ccccn5)nc(C(C)(C)C)c4)c3)cc2)CC1
InChIInChI=1S/C33H39N5/c1-24(2)38-16-14-37(15-17-38)23-25-9-11-26(12-10-25)28-18-29(22-34-21-28)27-19-31(30-8-6-7-13-35-30)36-32(20-27)33(3,4)5/h6-13,18-22,24H,14-17,23H2,1-5H3
InChIKeyUFJBPPKWPNEVTK-UHFFFAOYSA-N
MW505.71 g/mol
LogP6.70
Rot. Bonds6

About 1-[[4-[5-(2-tert-butyl-6-pyridin-2-yl-4-pyridinyl)-3-pyridinyl]phenyl]methyl]-4-propan-2-ylpiperazine

1-[[4-[5-(2-tert-butyl-6-pyridin-2-yl-4-pyridinyl)-3-pyridinyl]phenyl]methyl]-4-propan-2-ylpiperazine (PubChem CID 68762413) has the molecular formula C33H39N5 and a molecular weight of 505.71 g/mol. Its IUPAC name is 1-[[4-[5-(2-tert-butyl-6-pyridin-2-yl-4-pyridinyl)-3-pyridinyl]phenyl]methyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[[4-[5-(2-tert-butyl-6-pyridin-2-yl-4-pyridinyl)-3-pyridinyl]phenyl]methyl]-4-propan-2-ylpiperazine
PubChem CID68762413
Molecular FormulaC33H39N5
Molecular Weight505.71 g/mol
Exact Mass505.32
IUPAC Name1-[[4-[5-(2-tert-butyl-6-pyridin-2-yl-4-pyridinyl)-3-pyridinyl]phenyl]methyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(Cc2ccc(-c3cncc(-c4cc(-c5ccccn5)nc(C(C)(C)C)c4)c3)cc2)CC1
InChIInChI=1S/C33H39N5/c1-24(2)38-16-14-37(15-17-38)23-25-9-11-26(12-10-25)28-18-29(22-34-21-28)27-19-31(30-8-6-7-13-35-30)36-32(20-27)33(3,4)5/h6-13,18-22,24H,14-17,23H2,1-5H3
InChIKeyUFJBPPKWPNEVTK-UHFFFAOYSA-N
XLogP6.70
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.71
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(2-tert-butyl-6-pyridin-2-yl-4-pyridinyl)-3-pyridinyl]phenyl]methyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[[4-[5-(2-tert-butyl-6-pyridin-2-yl-4-pyridinyl)-3-pyridinyl]phenyl]methyl]-4-propan-2-ylpiperazine (CID 68762413) is 1-[[4-[5-(2-tert-butyl-6-pyridin-2-yl-4-pyridinyl)-3-pyridinyl]phenyl]methyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[[4-[5-(2-tert-butyl-6-pyridin-2-yl-4-pyridinyl)-3-pyridinyl]phenyl]methyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[[4-[5-(2-tert-butyl-6-pyridin-2-yl-4-pyridinyl)-3-pyridinyl]phenyl]methyl]-4-propan-2-ylpiperazine is CC(C)N1CCN(Cc2ccc(-c3cncc(-c4cc(-c5ccccn5)nc(C(C)(C)C)c4)c3)cc2)CC1.
What is the InChIKey of 1-[[4-[5-(2-tert-butyl-6-pyridin-2-yl-4-pyridinyl)-3-pyridinyl]phenyl]methyl]-4-propan-2-ylpiperazine?
The InChIKey is UFJBPPKWPNEVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5/c1-24(2)38-16-14-37(15-17-38)23-25-9-11-26(12-10-25)28-18-29(22-34-21-28)27-19-31(30-8-6-7-13-35-30)36-32(20-27)33(3,4)5/h6-13,18-22,24H,14-17,23H2,1-5H3.
What are the key properties of 1-[[4-[5-(2-tert-butyl-6-pyridin-2-yl-4-pyridinyl)-3-pyridinyl]phenyl]methyl]-4-propan-2-ylpiperazine?
1-[[4-[5-(2-tert-butyl-6-pyridin-2-yl-4-pyridinyl)-3-pyridinyl]phenyl]methyl]-4-propan-2-ylpiperazine has a molecular weight of 505.71 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(2-tert-butyl-6-pyridin-2-yl-4-pyridinyl)-3-pyridinyl]phenyl]methyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 68762413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).