2-[1-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-4-yl]oxyethanol;sulfane

C25H34N6O3S — CID 159877071

IUPAC2-[1-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-4-yl]oxyethanol;sulfane
SMILESOCCOC1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2)CC1.S
InChIInChI=1S/C25H32N6O3.H2S/c32-12-14-34-20-5-10-31(11-6-20)19-3-1-18(2-4-19)22-15-23-24(28-8-7-27-23)25(30-22)29-17-21-16-26-9-13-33-21;/h1-4,7-8,15,20-21,26,32H,5-6,9-14,16-17H2,(H,29,30);1H2/t21-;/m0./s1
InChIKeyNTARXYSLZLBYEK-BOXHHOBZSA-N
MW498.65 g/mol
LogP2.18
Rot. Bonds8

About 2-[1-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-4-yl]oxyethanol;sulfane

2-[1-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-4-yl]oxyethanol;sulfane (PubChem CID 159877071) has the molecular formula C25H34N6O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is 2-[1-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-4-yl]oxyethanol;sulfane.

Molecular Properties

Compound Name2-[1-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-4-yl]oxyethanol;sulfane
PubChem CID159877071
Molecular FormulaC25H34N6O3S
Molecular Weight498.65 g/mol
Exact Mass498.24
IUPAC Name2-[1-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-4-yl]oxyethanol;sulfane
SMILESOCCOC1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2)CC1.S
InChIInChI=1S/C25H32N6O3.H2S/c32-12-14-34-20-5-10-31(11-6-20)19-3-1-18(2-4-19)22-15-23-24(28-8-7-27-23)25(30-22)29-17-21-16-26-9-13-33-21;/h1-4,7-8,15,20-21,26,32H,5-6,9-14,16-17H2,(H,29,30);1H2/t21-;/m0./s1
InChIKeyNTARXYSLZLBYEK-BOXHHOBZSA-N
XLogP2.18
TPSA104.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-[4-[5-(morpholin-2-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-4-yl]oxyethanol
CID 78012294
N-(morpholin-2-ylmethyl)-7-(4-piperazin-1-ylphenyl)pyrido[3,4-b]pyrazin-5-amine
CID 163569241
2-methoxy-1-[4-[4-[5-(morpholin-2-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]phenyl]piperazin-1-yl]ethanone
CID 78012361
1-[4-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperazin-1-yl]propan-1-one
CID 71113790
3-[4-[5-[[(2R)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]propan-1-ol
CID 141437407
furan-2-yl-[4-[4-[5-(morpholin-2-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]phenyl]piperazin-1-yl]methanone
CID 90126636
1-[4-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]ethanone
CID 71113562
N-(morpholin-2-ylmethyl)-7-(6-morpholin-4-yl-3-pyridinyl)pyrido[3,4-b]pyrazin-5-amine;hydrochloride
CID 66555381
7-[4-(dimethylamino)phenyl]-N-[[(2R)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine
CID 71113421
4-[4-[5-(morpholin-2-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidine-1-carboxamide
CID 123215299
7-[4-(1-methylpyrazol-4-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine;sulfane
CID 157239084
N-(morpholin-2-ylmethyl)-7-(4-morpholin-4-ylsulfonylphenyl)pyrido[3,4-b]pyrazin-5-amine
CID 78012349

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-4-yl]oxyethanol;sulfane?
The IUPAC name of 2-[1-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-4-yl]oxyethanol;sulfane (CID 159877071) is 2-[1-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-4-yl]oxyethanol;sulfane.
What is the SMILES notation for 2-[1-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-4-yl]oxyethanol;sulfane?
The canonical SMILES for 2-[1-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-4-yl]oxyethanol;sulfane is OCCOC1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2)CC1.S.
What is the InChIKey of 2-[1-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-4-yl]oxyethanol;sulfane?
The InChIKey is NTARXYSLZLBYEK-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H32N6O3.H2S/c32-12-14-34-20-5-10-31(11-6-20)19-3-1-18(2-4-19)22-15-23-24(28-8-7-27-23)25(30-22)29-17-21-16-26-9-13-33-21;/h1-4,7-8,15,20-21,26,32H,5-6,9-14,16-17H2,(H,29,30);1H2/t21-;/m0./s1.
What are the key properties of 2-[1-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-4-yl]oxyethanol;sulfane?
2-[1-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-4-yl]oxyethanol;sulfane has a molecular weight of 498.65 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-4-yl]oxyethanol;sulfane is sourced from PubChem (CID 159877071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).