2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[6-(trideuteriomethoxy)pyrimidin-4-yl]phenol;dihydrochloride

C22H29Cl2N7O2 — CID 175833555

IUPAC2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[6-(trideuteriomethoxy)pyrimidin-4-yl]phenol;dihydrochloride
SMILESCl.Cl.[2H]C([2H])([2H])Oc1cc(-c2ccc(-c3cnc(N4CCN[C@@H](C(C)(C)C)C4)nn3)c(O)c2)ncn1
InChIInChI=1S/C22H27N7O2.2ClH/c1-22(2,3)19-12-29(8-7-23-19)21-24-11-17(27-28-21)15-6-5-14(9-18(15)30)16-10-20(31-4)26-13-25-16;;/h5-6,9-11,13,19,23,30H,7-8,12H2,1-4H3;2*1H/t19-;;/m1../s1/i4D3;;
InChIKeyDPZJPXKVTYNPQH-WRQAFWJFSA-N
MW497.45 g/mol
LogP3.38
Rot. Bonds5

About 2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[6-(trideuteriomethoxy)pyrimidin-4-yl]phenol;dihydrochloride

2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[6-(trideuteriomethoxy)pyrimidin-4-yl]phenol;dihydrochloride (PubChem CID 175833555) has the molecular formula C22H29Cl2N7O2 and a molecular weight of 497.45 g/mol. Its IUPAC name is 2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[6-(trideuteriomethoxy)pyrimidin-4-yl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[6-(trideuteriomethoxy)pyrimidin-4-yl]phenol;dihydrochloride
PubChem CID175833555
Molecular FormulaC22H29Cl2N7O2
Molecular Weight497.45 g/mol
Exact Mass496.19
IUPAC Name2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[6-(trideuteriomethoxy)pyrimidin-4-yl]phenol;dihydrochloride
SMILESCl.Cl.[2H]C([2H])([2H])Oc1cc(-c2ccc(-c3cnc(N4CCN[C@@H](C(C)(C)C)C4)nn3)c(O)c2)ncn1
InChIInChI=1S/C22H27N7O2.2ClH/c1-22(2,3)19-12-29(8-7-23-19)21-24-11-17(27-28-21)15-6-5-14(9-18(15)30)16-10-20(31-4)26-13-25-16;;/h5-6,9-11,13,19,23,30H,7-8,12H2,1-4H3;2*1H/t19-;;/m1../s1/i4D3;;
InChIKeyDPZJPXKVTYNPQH-WRQAFWJFSA-N
XLogP3.38
TPSA109.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[6-(trideuteriomethoxy)pyrimidin-4-yl]phenol;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[6-(trideuteriomethoxy)pyrimidin-4-yl]phenol;dihydrochloride?
The IUPAC name of 2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[6-(trideuteriomethoxy)pyrimidin-4-yl]phenol;dihydrochloride (CID 175833555) is 2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[6-(trideuteriomethoxy)pyrimidin-4-yl]phenol;dihydrochloride.
What is the SMILES notation for 2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[6-(trideuteriomethoxy)pyrimidin-4-yl]phenol;dihydrochloride?
The canonical SMILES for 2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[6-(trideuteriomethoxy)pyrimidin-4-yl]phenol;dihydrochloride is Cl.Cl.[2H]C([2H])([2H])Oc1cc(-c2ccc(-c3cnc(N4CCN[C@@H](C(C)(C)C)C4)nn3)c(O)c2)ncn1.
What is the InChIKey of 2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[6-(trideuteriomethoxy)pyrimidin-4-yl]phenol;dihydrochloride?
The InChIKey is DPZJPXKVTYNPQH-WRQAFWJFSA-N. The full InChI is InChI=1S/C22H27N7O2.2ClH/c1-22(2,3)19-12-29(8-7-23-19)21-24-11-17(27-28-21)15-6-5-14(9-18(15)30)16-10-20(31-4)26-13-25-16;;/h5-6,9-11,13,19,23,30H,7-8,12H2,1-4H3;2*1H/t19-;;/m1../s1/i4D3;;.
What are the key properties of 2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[6-(trideuteriomethoxy)pyrimidin-4-yl]phenol;dihydrochloride?
2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[6-(trideuteriomethoxy)pyrimidin-4-yl]phenol;dihydrochloride has a molecular weight of 497.45 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[6-(trideuteriomethoxy)pyrimidin-4-yl]phenol;dihydrochloride is sourced from PubChem (CID 175833555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).