ethane;hydroxy-[6-[(4-morpholin-4-ylphenyl)methylamino]-3-pyridinyl]-[(1,3,5-trimethylpyrazol-4-yl)amino]sulfanium

C24H35N6O2S+ — CID 143951938

IUPACethane;hydroxy-[6-[(4-morpholin-4-ylphenyl)methylamino]-3-pyridinyl]-[(1,3,5-trimethylpyrazol-4-yl)amino]sulfanium
SMILESCC.Cc1nn(C)c(C)c1N[S+](O)c1ccc(NCc2ccc(N3CCOCC3)cc2)nc1
InChIInChI=1S/C22H29N6O2S.C2H6/c1-16-22(17(2)27(3)25-16)26-31(29)20-8-9-21(24-15-20)23-14-18-4-6-19(7-5-18)28-10-12-30-13-11-28;1-2/h4-9,15,26,29H,10-14H2,1-3H3,(H,23,24);1-2H3/q+1;
InChIKeyHGLCKGZRQRMKHX-UHFFFAOYSA-N
MW471.65 g/mol
LogP4.38
Rot. Bonds7

About ethane;hydroxy-[6-[(4-morpholin-4-ylphenyl)methylamino]-3-pyridinyl]-[(1,3,5-trimethylpyrazol-4-yl)amino]sulfanium

ethane;hydroxy-[6-[(4-morpholin-4-ylphenyl)methylamino]-3-pyridinyl]-[(1,3,5-trimethylpyrazol-4-yl)amino]sulfanium (PubChem CID 143951938) has the molecular formula C24H35N6O2S+ and a molecular weight of 471.65 g/mol. Its IUPAC name is ethane;hydroxy-[6-[(4-morpholin-4-ylphenyl)methylamino]-3-pyridinyl]-[(1,3,5-trimethylpyrazol-4-yl)amino]sulfanium.

Molecular Properties

Compound Nameethane;hydroxy-[6-[(4-morpholin-4-ylphenyl)methylamino]-3-pyridinyl]-[(1,3,5-trimethylpyrazol-4-yl)amino]sulfanium
PubChem CID143951938
Molecular FormulaC24H35N6O2S+
Molecular Weight471.65 g/mol
Exact Mass471.25
IUPAC Nameethane;hydroxy-[6-[(4-morpholin-4-ylphenyl)methylamino]-3-pyridinyl]-[(1,3,5-trimethylpyrazol-4-yl)amino]sulfanium
SMILESCC.Cc1nn(C)c(C)c1N[S+](O)c1ccc(NCc2ccc(N3CCOCC3)cc2)nc1
InChIInChI=1S/C22H29N6O2S.C2H6/c1-16-22(17(2)27(3)25-16)26-31(29)20-8-9-21(24-15-20)23-14-18-4-6-19(7-5-18)28-10-12-30-13-11-28;1-2/h4-9,15,26,29H,10-14H2,1-3H3,(H,23,24);1-2H3/q+1;
InChIKeyHGLCKGZRQRMKHX-UHFFFAOYSA-N
XLogP4.38
TPSA87.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;hydroxy-[6-[(4-morpholin-4-ylphenyl)methylamino]-3-pyridinyl]-[(1,3,5-trimethylpyrazol-4-yl)amino]sulfanium?
The IUPAC name of ethane;hydroxy-[6-[(4-morpholin-4-ylphenyl)methylamino]-3-pyridinyl]-[(1,3,5-trimethylpyrazol-4-yl)amino]sulfanium (CID 143951938) is ethane;hydroxy-[6-[(4-morpholin-4-ylphenyl)methylamino]-3-pyridinyl]-[(1,3,5-trimethylpyrazol-4-yl)amino]sulfanium.
What is the SMILES notation for ethane;hydroxy-[6-[(4-morpholin-4-ylphenyl)methylamino]-3-pyridinyl]-[(1,3,5-trimethylpyrazol-4-yl)amino]sulfanium?
The canonical SMILES for ethane;hydroxy-[6-[(4-morpholin-4-ylphenyl)methylamino]-3-pyridinyl]-[(1,3,5-trimethylpyrazol-4-yl)amino]sulfanium is CC.Cc1nn(C)c(C)c1N[S+](O)c1ccc(NCc2ccc(N3CCOCC3)cc2)nc1.
What is the InChIKey of ethane;hydroxy-[6-[(4-morpholin-4-ylphenyl)methylamino]-3-pyridinyl]-[(1,3,5-trimethylpyrazol-4-yl)amino]sulfanium?
The InChIKey is HGLCKGZRQRMKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N6O2S.C2H6/c1-16-22(17(2)27(3)25-16)26-31(29)20-8-9-21(24-15-20)23-14-18-4-6-19(7-5-18)28-10-12-30-13-11-28;1-2/h4-9,15,26,29H,10-14H2,1-3H3,(H,23,24);1-2H3/q+1;.
What are the key properties of ethane;hydroxy-[6-[(4-morpholin-4-ylphenyl)methylamino]-3-pyridinyl]-[(1,3,5-trimethylpyrazol-4-yl)amino]sulfanium?
ethane;hydroxy-[6-[(4-morpholin-4-ylphenyl)methylamino]-3-pyridinyl]-[(1,3,5-trimethylpyrazol-4-yl)amino]sulfanium has a molecular weight of 471.65 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hydroxy-[6-[(4-morpholin-4-ylphenyl)methylamino]-3-pyridinyl]-[(1,3,5-trimethylpyrazol-4-yl)amino]sulfanium is sourced from PubChem (CID 143951938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).