[4-[5-[2-(tert-butylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone

C30H32N6O — CID 68762609

IUPAC[4-[5-[2-(tert-butylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
SMILESCC(C)(C)Nc1cc(-c2cncc(-c3ccc(C(=O)N4CCNCC4)cc3)c2)cc(-c2ccccn2)n1
InChIInChI=1S/C30H32N6O/c1-30(2,3)35-28-18-23(17-27(34-28)26-6-4-5-11-33-26)25-16-24(19-32-20-25)21-7-9-22(10-8-21)29(37)36-14-12-31-13-15-36/h4-11,16-20,31H,12-15H2,1-3H3,(H,34,35)
InChIKeyDBBPJSFJFBMREF-UHFFFAOYSA-N
MW492.63 g/mol
LogP5.13
Rot. Bonds5

About [4-[5-[2-(tert-butylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone

[4-[5-[2-(tert-butylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone (PubChem CID 68762609) has the molecular formula C30H32N6O and a molecular weight of 492.63 g/mol. Its IUPAC name is [4-[5-[2-(tert-butylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[5-[2-(tert-butylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
PubChem CID68762609
Molecular FormulaC30H32N6O
Molecular Weight492.63 g/mol
Exact Mass492.26
IUPAC Name[4-[5-[2-(tert-butylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
SMILESCC(C)(C)Nc1cc(-c2cncc(-c3ccc(C(=O)N4CCNCC4)cc3)c2)cc(-c2ccccn2)n1
InChIInChI=1S/C30H32N6O/c1-30(2,3)35-28-18-23(17-27(34-28)26-6-4-5-11-33-26)25-16-24(19-32-20-25)21-7-9-22(10-8-21)29(37)36-14-12-31-13-15-36/h4-11,16-20,31H,12-15H2,1-3H3,(H,34,35)
InChIKeyDBBPJSFJFBMREF-UHFFFAOYSA-N
XLogP5.13
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(tert-butylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[5-[2-(tert-butylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone (CID 68762609) is [4-[5-[2-(tert-butylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[5-[2-(tert-butylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[5-[2-(tert-butylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone is CC(C)(C)Nc1cc(-c2cncc(-c3ccc(C(=O)N4CCNCC4)cc3)c2)cc(-c2ccccn2)n1.
What is the InChIKey of [4-[5-[2-(tert-butylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is DBBPJSFJFBMREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O/c1-30(2,3)35-28-18-23(17-27(34-28)26-6-4-5-11-33-26)25-16-24(19-32-20-25)21-7-9-22(10-8-21)29(37)36-14-12-31-13-15-36/h4-11,16-20,31H,12-15H2,1-3H3,(H,34,35).
What are the key properties of [4-[5-[2-(tert-butylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
[4-[5-[2-(tert-butylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 492.63 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(tert-butylamino)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 68762609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).