5-N-tert-butyl-7-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)-4H-pyrazol-2-ium-3-yl]thieno[3,2-b]pyridine-5,7-diamine

C27H41N6O2S+ — CID 162784935

IUPAC5-N-tert-butyl-7-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)-4H-pyrazol-2-ium-3-yl]thieno[3,2-b]pyridine-5,7-diamine
SMILESC[C@@H]1CN(CCNc2cc(NC(C)(C)C)nc3cc(C4=[N+](C5CCCCO5)N=CC4)sc23)C[C@H](C)O1
InChIInChI=1S/C27H41N6O2S/c1-18-16-32(17-19(2)35-18)12-11-28-20-15-24(31-27(3,4)5)30-21-14-23(36-26(20)21)22-9-10-29-33(22)25-8-6-7-13-34-25/h10,14-15,18-19,25H,6-9,11-13,16-17H2,1-5H3,(H2,28,30,31)/q+1/t18-,19+,25?
InChIKeyYLCVXHDQWXPUMT-OOEJVQDLSA-N
MW513.73 g/mol
LogP4.75
Rot. Bonds7

About 5-N-tert-butyl-7-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)-4H-pyrazol-2-ium-3-yl]thieno[3,2-b]pyridine-5,7-diamine

5-N-tert-butyl-7-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)-4H-pyrazol-2-ium-3-yl]thieno[3,2-b]pyridine-5,7-diamine (PubChem CID 162784935) has the molecular formula C27H41N6O2S+ and a molecular weight of 513.73 g/mol. Its IUPAC name is 5-N-tert-butyl-7-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)-4H-pyrazol-2-ium-3-yl]thieno[3,2-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name5-N-tert-butyl-7-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)-4H-pyrazol-2-ium-3-yl]thieno[3,2-b]pyridine-5,7-diamine
PubChem CID162784935
Molecular FormulaC27H41N6O2S+
Molecular Weight513.73 g/mol
Exact Mass513.30
IUPAC Name5-N-tert-butyl-7-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)-4H-pyrazol-2-ium-3-yl]thieno[3,2-b]pyridine-5,7-diamine
SMILESC[C@@H]1CN(CCNc2cc(NC(C)(C)C)nc3cc(C4=[N+](C5CCCCO5)N=CC4)sc23)C[C@H](C)O1
InChIInChI=1S/C27H41N6O2S/c1-18-16-32(17-19(2)35-18)12-11-28-20-15-24(31-27(3,4)5)30-21-14-23(36-26(20)21)22-9-10-29-33(22)25-8-6-7-13-34-25/h10,14-15,18-19,25H,6-9,11-13,16-17H2,1-5H3,(H2,28,30,31)/q+1/t18-,19+,25?
InChIKeyYLCVXHDQWXPUMT-OOEJVQDLSA-N
XLogP4.75
TPSA74.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.73
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-tert-butyl-7-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)-4H-pyrazol-2-ium-3-yl]thieno[3,2-b]pyridine-5,7-diamine?
The IUPAC name of 5-N-tert-butyl-7-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)-4H-pyrazol-2-ium-3-yl]thieno[3,2-b]pyridine-5,7-diamine (CID 162784935) is 5-N-tert-butyl-7-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)-4H-pyrazol-2-ium-3-yl]thieno[3,2-b]pyridine-5,7-diamine.
What is the SMILES notation for 5-N-tert-butyl-7-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)-4H-pyrazol-2-ium-3-yl]thieno[3,2-b]pyridine-5,7-diamine?
The canonical SMILES for 5-N-tert-butyl-7-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)-4H-pyrazol-2-ium-3-yl]thieno[3,2-b]pyridine-5,7-diamine is C[C@@H]1CN(CCNc2cc(NC(C)(C)C)nc3cc(C4=[N+](C5CCCCO5)N=CC4)sc23)C[C@H](C)O1.
What is the InChIKey of 5-N-tert-butyl-7-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)-4H-pyrazol-2-ium-3-yl]thieno[3,2-b]pyridine-5,7-diamine?
The InChIKey is YLCVXHDQWXPUMT-OOEJVQDLSA-N. The full InChI is InChI=1S/C27H41N6O2S/c1-18-16-32(17-19(2)35-18)12-11-28-20-15-24(31-27(3,4)5)30-21-14-23(36-26(20)21)22-9-10-29-33(22)25-8-6-7-13-34-25/h10,14-15,18-19,25H,6-9,11-13,16-17H2,1-5H3,(H2,28,30,31)/q+1/t18-,19+,25?.
What are the key properties of 5-N-tert-butyl-7-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)-4H-pyrazol-2-ium-3-yl]thieno[3,2-b]pyridine-5,7-diamine?
5-N-tert-butyl-7-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)-4H-pyrazol-2-ium-3-yl]thieno[3,2-b]pyridine-5,7-diamine has a molecular weight of 513.73 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-tert-butyl-7-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)-4H-pyrazol-2-ium-3-yl]thieno[3,2-b]pyridine-5,7-diamine is sourced from PubChem (CID 162784935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).