[4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-[4-(trideuteriomethyl)piperazin-1-yl]methanone

C30H31N5O2 — CID 87563411

IUPAC[4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-[4-(trideuteriomethyl)piperazin-1-yl]methanone
SMILES[2H]C([2H])([2H])N1CCN(C(=O)c2ccc(-c3cncc(-c4cc(-c5ccccn5)nc(C(C)(C)O)c4)c3)cc2)CC1
InChIInChI=1S/C30H31N5O2/c1-30(2,37)28-18-23(17-27(33-28)26-6-4-5-11-32-26)25-16-24(19-31-20-25)21-7-9-22(10-8-21)29(36)35-14-12-34(3)13-15-35/h4-11,16-20,37H,12-15H2,1-3H3/i3D3
InChIKeyWVKUWOIUKJQCFX-HPRDVNIFSA-N
MW496.63 g/mol
LogP4.49
Rot. Bonds6

About [4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-[4-(trideuteriomethyl)piperazin-1-yl]methanone

[4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-[4-(trideuteriomethyl)piperazin-1-yl]methanone (PubChem CID 87563411) has the molecular formula C30H31N5O2 and a molecular weight of 496.63 g/mol. Its IUPAC name is [4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-[4-(trideuteriomethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-[4-(trideuteriomethyl)piperazin-1-yl]methanone
PubChem CID87563411
Molecular FormulaC30H31N5O2
Molecular Weight496.63 g/mol
Exact Mass496.27
IUPAC Name[4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-[4-(trideuteriomethyl)piperazin-1-yl]methanone
SMILES[2H]C([2H])([2H])N1CCN(C(=O)c2ccc(-c3cncc(-c4cc(-c5ccccn5)nc(C(C)(C)O)c4)c3)cc2)CC1
InChIInChI=1S/C30H31N5O2/c1-30(2,37)28-18-23(17-27(33-28)26-6-4-5-11-32-26)25-16-24(19-31-20-25)21-7-9-22(10-8-21)29(36)35-14-12-34(3)13-15-35/h4-11,16-20,37H,12-15H2,1-3H3/i3D3
InChIKeyWVKUWOIUKJQCFX-HPRDVNIFSA-N
XLogP4.49
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-[4-(trideuteriomethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-[4-(trideuteriomethyl)piperazin-1-yl]methanone (CID 87563411) is [4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-[4-(trideuteriomethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-[4-(trideuteriomethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-[4-(trideuteriomethyl)piperazin-1-yl]methanone is [2H]C([2H])([2H])N1CCN(C(=O)c2ccc(-c3cncc(-c4cc(-c5ccccn5)nc(C(C)(C)O)c4)c3)cc2)CC1.
What is the InChIKey of [4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-[4-(trideuteriomethyl)piperazin-1-yl]methanone?
The InChIKey is WVKUWOIUKJQCFX-HPRDVNIFSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-30(2,37)28-18-23(17-27(33-28)26-6-4-5-11-32-26)25-16-24(19-31-20-25)21-7-9-22(10-8-21)29(36)35-14-12-34(3)13-15-35/h4-11,16-20,37H,12-15H2,1-3H3/i3D3.
What are the key properties of [4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-[4-(trideuteriomethyl)piperazin-1-yl]methanone?
[4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-[4-(trideuteriomethyl)piperazin-1-yl]methanone has a molecular weight of 496.63 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-[4-(trideuteriomethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 87563411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).